2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile

C17H17NS — CID 71628583

IUPAC2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile
SMILESCc1cc(C)cc(CSCc2ccccc2C#N)c1
InChIInChI=1S/C17H17NS/c1-13-7-14(2)9-15(8-13)11-19-12-17-6-4-3-5-16(17)10-18/h3-9H,11-12H2,1-2H3
InChIKeyAOEISZYIUHKYRA-UHFFFAOYSA-N
MW267.40 g/mol
LogP4.61
Rot. Bonds4

About 2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile

2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile (PubChem CID 71628583) has the molecular formula C17H17NS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile
PubChem CID71628583
Molecular FormulaC17H17NS
Molecular Weight267.40 g/mol
Exact Mass267.11
IUPAC Name2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile
SMILESCc1cc(C)cc(CSCc2ccccc2C#N)c1
InChIInChI=1S/C17H17NS/c1-13-7-14(2)9-15(8-13)11-19-12-17-6-4-3-5-16(17)10-18/h3-9H,11-12H2,1-2H3
InChIKeyAOEISZYIUHKYRA-UHFFFAOYSA-N
XLogP4.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,4-dichlorophenyl)methylsulfanylmethyl]benzonitrile
CID 94804911
2-(cyanomethylsulfanylmethyl)benzonitrile
CID 82178139
ethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate
CID 94804922
CID 143152957
CID 143152957
4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile
CID 107906073
2-(2-methylprop-2-enylsulfanylmethyl)benzonitrile
CID 82178449
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide
CID 8757095
3-(benzylsulfanylmethyl)-2-fluorobenzonitrile
CID 103886667
2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid
CID 82178025
2-(disulfanylmethyl)benzonitrile
CID 129166885
2-(3-cyanopropylsulfanylmethyl)benzonitrile
CID 82531261
2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile
CID 66226303

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile (CID 71628583) is 2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile is Cc1cc(C)cc(CSCc2ccccc2C#N)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile?
The InChIKey is AOEISZYIUHKYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS/c1-13-7-14(2)9-15(8-13)11-19-12-17-6-4-3-5-16(17)10-18/h3-9H,11-12H2,1-2H3.
What are the key properties of 2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile?
2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile has a molecular weight of 267.40 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile is sourced from PubChem (CID 71628583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).