4-(benzenesulfinylmethyl)-3-fluorobenzonitrile

C14H10FNOS — CID 64690863

IUPAC4-(benzenesulfinylmethyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(CS(=O)c2ccccc2)c(F)c1
InChIInChI=1S/C14H10FNOS/c15-14-8-11(9-16)6-7-12(14)10-18(17)13-4-2-1-3-5-13/h1-8H,10H2
InChIKeyJTFJYPVLQRBISO-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.01
Rot. Bonds3

About 4-(benzenesulfinylmethyl)-3-fluorobenzonitrile

4-(benzenesulfinylmethyl)-3-fluorobenzonitrile (PubChem CID 64690863) has the molecular formula C14H10FNOS and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-(benzenesulfinylmethyl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(benzenesulfinylmethyl)-3-fluorobenzonitrile
PubChem CID64690863
Molecular FormulaC14H10FNOS
Molecular Weight259.31 g/mol
Exact Mass259.05
IUPAC Name4-(benzenesulfinylmethyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(CS(=O)c2ccccc2)c(F)c1
InChIInChI=1S/C14H10FNOS/c15-14-8-11(9-16)6-7-12(14)10-18(17)13-4-2-1-3-5-13/h1-8H,10H2
InChIKeyJTFJYPVLQRBISO-UHFFFAOYSA-N
XLogP3.01
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile
CID 64691282
4-[(4-chlorophenyl)sulfinylmethyl]-3-fluorobenzonitrile
CID 64692080
3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile
CID 64692306
3-(benzylsulfinylmethyl)-4-fluorobenzonitrile
CID 64690053
3-fluoro-4-(phosphorosomethyl)benzonitrile
CID 21336694
3-[(3-amino-2-pyridinyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 61369050
4-(2-bromoethyl)-3-fluorobenzonitrile
CID 142784227
4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile
CID 114486106
methyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate
CID 66115542
4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-3-fluorobenzonitrile
CID 51111662
3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile
CID 75377294
3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
CID 43179320

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfinylmethyl)-3-fluorobenzonitrile?
The IUPAC name of 4-(benzenesulfinylmethyl)-3-fluorobenzonitrile (CID 64690863) is 4-(benzenesulfinylmethyl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(benzenesulfinylmethyl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(benzenesulfinylmethyl)-3-fluorobenzonitrile is N#Cc1ccc(CS(=O)c2ccccc2)c(F)c1.
What is the InChIKey of 4-(benzenesulfinylmethyl)-3-fluorobenzonitrile?
The InChIKey is JTFJYPVLQRBISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNOS/c15-14-8-11(9-16)6-7-12(14)10-18(17)13-4-2-1-3-5-13/h1-8H,10H2.
What are the key properties of 4-(benzenesulfinylmethyl)-3-fluorobenzonitrile?
4-(benzenesulfinylmethyl)-3-fluorobenzonitrile has a molecular weight of 259.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfinylmethyl)-3-fluorobenzonitrile is sourced from PubChem (CID 64690863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).