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API & reference standards

Methylsulfonylmethane

Methylsulfonylmethane is listed in the API and reference-standard collection. Its represented structure has formula C2H6O2S and a calculated molecular weight of 94.14 g/mol.

2D chemical structure

S O O

Chemical identity

Catalog name
Methylsulfonylmethane
Common name
Methylsulfonylmethane
Chemical name
methylsulfonylmethane
CAS
Not available
SMILES
CS(C)(=O)=O
InChI
InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3
InChIKey
HHVIBTZHLRERCL-UHFFFAOYSA-N

Record ID: A817b05ca7bca

Computed properties

C2H6O2S Molecular formula
94.135 g/molMolecular weight
94.0089 DaMonoisotopic exact mass
34.14 ŲTopological polar surface area
-0.3392 Calculated LogP (Wildman–Crippen)
20.7678 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
0 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 2 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O S 0 2 4 6 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 weight94.1350.63
Calculated LogP (Wildman–Crippen)-0.339211.45
Topological polar surface area34.1416.37
Hydrogen-bond acceptors215.92
Hydrogen-bond donors011.28
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC2H6O2Sdimensionless
Molecular weight94.135g/mol
Monoisotopic exact mass94.0089Da
Topological polar surface area34.14Ų
Calculated LogP (Wildman–Crippen)-0.3392dimensionless
Molar refractivity (Wildman–Crippen)20.7678cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors0count
Rotatable bonds (strict)0count
Heavy atoms5count
Heteroatoms3count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
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 area31.7296Ų
Valence electrons32count
Radical electrons0count
Bertz complexity90.8164index
Balaban J4.0629index

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 Methylsulfonylmethane

PDE, HBEL and impurity assessment for Methylsulfonylmethane

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

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

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.

Discuss an assessment for Methylsulfonylmethane

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