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Pharmaceutical impurity

2-[4-(Methylsulfanyl)phenyl]acetonitrile

2-[4-(Methylsulfanyl)phenyl]acetonitrile is listed in the pharmaceutical impurity collection under CAS 38746-92-8. Its represented structure has formula C9H9NS and a calculated molecular weight of 163.25 g/mol.

2D chemical structure

S N

Chemical identity

Catalog name
2-[4-(Methylsulfanyl)phenyl]acetonitrile
Common name
Not available
Chemical name
2-(4-methylsulfanylphenyl)acetonitrile
CAS
38746-92-8
SMILES
CSc1ccc(CC#N)cc1
InChI
InChI=1S/C9H9NS/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
InChIKey
BBPATOFBGJZMJM-UHFFFAOYSA-N
Associated API
Etoricoxib

Record ID: Adee0702485c4

Computed properties

C9H9NS Molecular formula
163.245 g/molMolecular weight
163.0456 DaMonoisotopic exact mass
23.79 ŲTopological polar surface area
2.4746 Calculated LogP (Wildman–Crippen)
47.54 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 N S 0 2 4 6 8 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 weight163.2458.61
Calculated LogP (Wildman–Crippen)2.474651.69
Topological polar surface area23.798.84
Hydrogen-bond acceptors215.92
Hydrogen-bond donors011.28
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC9H9NSdimensionless
Molecular weight163.245g/mol
Monoisotopic exact mass163.0456Da
Topological polar surface area23.79Ų
Calculated LogP (Wildman–Crippen)2.4746dimensionless
Molar refractivity (Wildman–Crippen)47.54cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors0count
Rotatable bonds (strict)2count
Heavy atoms11count
Heteroatoms2count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2222fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area71.0419Ų
Valence electrons56count
Radical electrons0count
Bertz complexity257.8864index
Balaban J2.762index

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 2-[4-(Methylsulfanyl)phenyl]acetonitrile

Qualification and safety assessment of 2-[4-(Methylsulfanyl)phenyl]acetonitrile

Explore toxicological qualification of 2-[4-(Methylsulfanyl)phenyl]acetonitrile and ICH M7 mutagenic impurity assessment of 2-[4-(Methylsulfanyl)phenyl]acetonitrile for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 2-[4-(Methylsulfanyl)phenyl]acetonitrile and acceptable intake and limit justification for 2-[4-(Methylsulfanyl)phenyl]acetonitrile. The relevant approach depends on the available evidence, exposure and duration of use.

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 2-[4-(Methylsulfanyl)phenyl]acetonitrile

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