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API & reference standards

S 23

S 23 is listed in the API and reference-standard collection under CAS 1010396-29-8. Its represented structure has formula C7H15N and a calculated molecular weight of 113.20 g/mol.

2D chemical structure

H 2 N

Chemical identity

Catalog name
S 23
Common name
S 23
Chemical name
Not available
CAS
1010396-29-8
SMILES
CC1CCC(N)CC1
InChI
InChI=1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3
InChIKey
KSMVBYPXNKCPAJ-UHFFFAOYSA-N
Associated API
S 23

Record ID: Ae7ffb77df813

Computed properties

C7H15N Molecular formula
113.204 g/molMolecular weight
113.1204 DaMonoisotopic exact mass
26.02 ŲTopological polar surface area
1.5238 Calculated LogP (Wildman–Crippen)
35.6074 cm³/molMolar refractivity (Wildman–Crippen)
1 countHydrogen-bond acceptors
1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 1 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N 0 4 8 12 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 weight113.2041.57
Calculated LogP (Wildman–Crippen)1.523833.90
Topological polar surface area26.029.84
Hydrogen-bond acceptors14.43
Hydrogen-bond donors138.08
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC7H15Ndimensionless
Molecular weight113.204g/mol
Monoisotopic exact mass113.1204Da
Topological polar surface area26.02Ų
Calculated LogP (Wildman–Crippen)1.5238dimensionless
Molar refractivity (Wildman–Crippen)35.6074cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors1count
Rotatable bonds (strict)0count
Heavy atoms8count
Heteroatoms1count
Rings1count
Aromatic rings0count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms1fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area51.263Ų
Valence electrons48count
Radical electrons0count
Bertz complexity52.7871index
Balaban J2.1924index

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 S 23

PDE, HBEL and impurity assessment for S 23

For a substance-specific assessment, request a PDE report for S 23 or explore HBEL derivation for S 23. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of S 23 and qualification of impurities related to S 23.

Related Altox services and technical resources

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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