4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile

C15H11F2NOS — CID 114486106

IUPAC4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CS(=O)c1ccc(F)cc1F
InChIInChI=1S/C15H11F2NOS/c1-10-6-11(8-18)2-3-12(10)9-20(19)15-5-4-13(16)7-14(15)17/h2-7H,9H2,1H3
InChIKeyVBYXAFQUVWSXPZ-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.45
Rot. Bonds3

About 4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile

4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile (PubChem CID 114486106) has the molecular formula C15H11F2NOS and a molecular weight of 291.32 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile
PubChem CID114486106
Molecular FormulaC15H11F2NOS
Molecular Weight291.32 g/mol
Exact Mass291.05
IUPAC Name4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CS(=O)c1ccc(F)cc1F
InChIInChI=1S/C15H11F2NOS/c1-10-6-11(8-18)2-3-12(10)9-20(19)15-5-4-13(16)7-14(15)17/h2-7H,9H2,1H3
InChIKeyVBYXAFQUVWSXPZ-UHFFFAOYSA-N
XLogP3.45
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile 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

4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile
CID 114486091
4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile
CID 114485215
2-[(2,4-difluorophenyl)sulfinylmethyl]benzonitrile
CID 64689687
3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile
CID 64691282
3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile
CID 114486110
4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile
CID 54934140
4-(benzenesulfinylmethyl)-3-fluorobenzonitrile
CID 64690863
3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid
CID 114485094
4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479694
4-[(4-chlorophenyl)sulfinylmethyl]-3-fluorobenzonitrile
CID 64692080
4-fluoro-3-methylbenzonitrile
CID 2779180
4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile
CID 107699998

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile (CID 114486106) is 4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CS(=O)c1ccc(F)cc1F.
What is the InChIKey of 4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile?
The InChIKey is VBYXAFQUVWSXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NOS/c1-10-6-11(8-18)2-3-12(10)9-20(19)15-5-4-13(16)7-14(15)17/h2-7H,9H2,1H3.
What are the key properties of 4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile?
4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile has a molecular weight of 291.32 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile is sourced from PubChem (CID 114486106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).