2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile

C16H13NOS — CID 64660695

IUPAC2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile
SMILESCC(=O)c1cccc(SCc2ccccc2C#N)c1
InChIInChI=1S/C16H13NOS/c1-12(18)13-7-4-8-16(9-13)19-11-15-6-3-2-5-14(15)10-17/h2-9H,11H2,1H3
InChIKeyRDPVCPBEFSFIQO-UHFFFAOYSA-N
MW267.35 g/mol
LogP4.05
Rot. Bonds4

About 2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile

2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile (PubChem CID 64660695) has the molecular formula C16H13NOS and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile
PubChem CID64660695
Molecular FormulaC16H13NOS
Molecular Weight267.35 g/mol
Exact Mass267.07
IUPAC Name2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile
SMILESCC(=O)c1cccc(SCc2ccccc2C#N)c1
InChIInChI=1S/C16H13NOS/c1-12(18)13-7-4-8-16(9-13)19-11-15-6-3-2-5-14(15)10-17/h2-9H,11H2,1H3
InChIKeyRDPVCPBEFSFIQO-UHFFFAOYSA-N
XLogP4.05
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3-acetylphenyl)sulfanylmethyl]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-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
CID 64664051
1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone
CID 64660488
2-(naphthalen-2-ylsulfanylmethyl)benzonitrile
CID 7571368
2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 15027735
1-[3-(quinolin-8-ylmethylsulfanyl)phenyl]ethanone
CID 64661704
4-(3-acetylphenyl)sulfanylbutanenitrile
CID 64661502
1-(3-but-2-ynylsulfanylphenyl)ethanone
CID 64661103
2-[(4-bromophenyl)sulfanylmethyl]benzonitrile
CID 43235889
2-[(2-cyanophenyl)methylsulfanyl]propanoic acid
CID 24691574
N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 892329
1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone
CID 81114648
2-(3-acetylphenyl)sulfanyl-N-methylacetamide
CID 64660516

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile (CID 64660695) is 2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile is CC(=O)c1cccc(SCc2ccccc2C#N)c1.
What is the InChIKey of 2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile?
The InChIKey is RDPVCPBEFSFIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS/c1-12(18)13-7-4-8-16(9-13)19-11-15-6-3-2-5-14(15)10-17/h2-9H,11H2,1H3.
What are the key properties of 2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile?
2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile has a molecular weight of 267.35 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 64660695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).