3-(benzylsulfinylmethyl)-4-fluorobenzonitrile

C15H12FNOS — CID 64690053

IUPAC3-(benzylsulfinylmethyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CS(=O)Cc2ccccc2)c1
InChIInChI=1S/C15H12FNOS/c16-15-7-6-13(9-17)8-14(15)11-19(18)10-12-4-2-1-3-5-12/h1-8H,10-11H2
InChIKeyHNVBNZQHMCNBGS-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.15
Rot. Bonds4

About 3-(benzylsulfinylmethyl)-4-fluorobenzonitrile

3-(benzylsulfinylmethyl)-4-fluorobenzonitrile (PubChem CID 64690053) has the molecular formula C15H12FNOS and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-(benzylsulfinylmethyl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-(benzylsulfinylmethyl)-4-fluorobenzonitrile
PubChem CID64690053
Molecular FormulaC15H12FNOS
Molecular Weight273.33 g/mol
Exact Mass273.06
IUPAC Name3-(benzylsulfinylmethyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CS(=O)Cc2ccccc2)c1
InChIInChI=1S/C15H12FNOS/c16-15-7-6-13(9-17)8-14(15)11-19(18)10-12-4-2-1-3-5-12/h1-8H,10-11H2
InChIKeyHNVBNZQHMCNBGS-UHFFFAOYSA-N
XLogP3.15
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(benzylsulfinylmethyl)-4-fluorobenzonitrile 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-(benzenesulfinylmethyl)-3-fluorobenzonitrile
CID 64690863
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442256
3-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid
CID 66116178
1-(benzylsulfinylmethyl)-4-chlorobenzene
CID 12907855
3-benzoyl-4-fluorobenzonitrile
CID 83393087
(2R)-N-[(5-cyano-2-fluorophenyl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide
CID 124854289
3-[(3-amino-2-pyridinyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 61369050
(5-cyano-2-fluorophenyl)methanesulfonyl fluoride
CID 165453498
3-(2-amino-2,2-difluoroethyl)-4-fluorobenzonitrile
CID 170438138
2-(benzylsulfinylmethyl)-3,3,3-trifluoropropanenitrile
CID 103372468
3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile
CID 62205553
3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile
CID 103291275

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfinylmethyl)-4-fluorobenzonitrile?
The IUPAC name of 3-(benzylsulfinylmethyl)-4-fluorobenzonitrile (CID 64690053) is 3-(benzylsulfinylmethyl)-4-fluorobenzonitrile.
What is the SMILES notation for 3-(benzylsulfinylmethyl)-4-fluorobenzonitrile?
The canonical SMILES for 3-(benzylsulfinylmethyl)-4-fluorobenzonitrile is N#Cc1ccc(F)c(CS(=O)Cc2ccccc2)c1.
What is the InChIKey of 3-(benzylsulfinylmethyl)-4-fluorobenzonitrile?
The InChIKey is HNVBNZQHMCNBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNOS/c16-15-7-6-13(9-17)8-14(15)11-19(18)10-12-4-2-1-3-5-12/h1-8H,10-11H2.
What are the key properties of 3-(benzylsulfinylmethyl)-4-fluorobenzonitrile?
3-(benzylsulfinylmethyl)-4-fluorobenzonitrile has a molecular weight of 273.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfinylmethyl)-4-fluorobenzonitrile is sourced from PubChem (CID 64690053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).