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API & reference standards

Erdosteine 2-Chloro-N-(2-oxotetrahydrothiophen-3-

Erdosteine 2-Chloro-N-(2-oxotetrahydrothiophen-3- is listed in the API and reference-standard collection under CAS 84611-23-4. Its represented structure has formula C8H11NO4S2 and a calculated molecular weight of 249.31 g/mol.

2D chemical structure

O H O S O N H S O

Chemical identity

Catalog name
Erdosteine 2-Chloro-N-(2-oxotetrahydrothiophen-3-
Common name
Erdosteine 2-Chloro-N-(2-oxotetrahydrothiophen-3-
Chemical name
2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetic acid
CAS
84611-23-4
SMILES
O=C(O)CSCC(=O)NC1CCSC1=O
InChI
InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)
InChIKey
QGFORSXNKQLDNO-UHFFFAOYSA-N
Associated API
Erdosteine

Record ID: A04f20d71e5fb

Computed properties

C8H11NO4S2 Molecular formula
249.313 g/molMolecular weight
249.0129 DaMonoisotopic exact mass
83.47 ŲTopological polar surface area
-0.0475 Calculated LogP (Wildman–Crippen)
58.9735 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 1 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O S 0 3 6 9 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight249.31330.03
Calculated LogP (Wildman–Crippen)-0.047513.65
Topological polar surface area83.4760.32
Hydrogen-bond acceptors565.12
Hydrogen-bond donors264.87
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC8H11NO4S2dimensionless
Molecular weight249.313g/mol
Monoisotopic exact mass249.0129Da
Topological polar surface area83.47Ų
Calculated LogP (Wildman–Crippen)-0.0475dimensionless
Molar refractivity (Wildman–Crippen)58.9735cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors2count
Rotatable bonds (strict)5count
Heavy atoms15count
Heteroatoms7count
Rings1count
Aromatic rings0count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.625fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area95.3629Ų
Valence electrons84count
Radical electrons0count
Bertz complexity281.8152index
Balaban J2.1779index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Erdosteine 2-Chloro-N-(2-oxotetrahydrothiophen-3-

PDE, HBEL and impurity assessment for Erdosteine 2-Chloro-N-(2-oxotetrahydrothiophen-3-

For a substance-specific assessment, request a PDE report for Erdosteine 2-Chloro-N-(2-oxotetrahydrothiophen-3- or explore HBEL derivation for Erdosteine 2-Chloro-N-(2-oxotetrahydrothiophen-3-. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Erdosteine 2-Chloro-N-(2-oxotetrahydrothiophen-3- and qualification of impurities related to Erdosteine 2-Chloro-N-(2-oxotetrahydrothiophen-3-.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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