4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile

C15H12FNOS — CID 107909404

IUPAC4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile
SMILESCc1cccc(S(=O)Cc2cc(F)ccc2C#N)c1
InChIInChI=1S/C15H12FNOS/c1-11-3-2-4-15(7-11)19(18)10-13-8-14(16)6-5-12(13)9-17/h2-8H,10H2,1H3
InChIKeyCAEYMNCKTQAMAC-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.31
Rot. Bonds3

About 4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile

4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile (PubChem CID 107909404) has the molecular formula C15H12FNOS and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile
PubChem CID107909404
Molecular FormulaC15H12FNOS
Molecular Weight273.33 g/mol
Exact Mass273.06
IUPAC Name4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile
SMILESCc1cccc(S(=O)Cc2cc(F)ccc2C#N)c1
InChIInChI=1S/C15H12FNOS/c1-11-3-2-4-15(7-11)19(18)10-13-8-14(16)6-5-12(13)9-17/h2-8H,10H2,1H3
InChIKeyCAEYMNCKTQAMAC-UHFFFAOYSA-N
XLogP3.31
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]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

4-fluoro-2-[(3-methoxyphenyl)sulfinylmethyl]benzonitrile
CID 107909363
2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909381
2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909576
2-[(2,6-dichlorophenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909421
2-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]benzonitrile
CID 107120079
4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile
CID 107906073
2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid
CID 107906923
4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile
CID 107909333
2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile
CID 107909602
2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 114014556
2-[(4-amino-2-bromophenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909649
2-[(2,4-difluorophenyl)sulfinylmethyl]benzonitrile
CID 64689687

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile (CID 107909404) is 4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile is Cc1cccc(S(=O)Cc2cc(F)ccc2C#N)c1.
What is the InChIKey of 4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile?
The InChIKey is CAEYMNCKTQAMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNOS/c1-11-3-2-4-15(7-11)19(18)10-13-8-14(16)6-5-12(13)9-17/h2-8H,10H2,1H3.
What are the key properties of 4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile?
4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile has a molecular weight of 273.33 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile is sourced from PubChem (CID 107909404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).