2-fluoro-6-[(S)-(4-methylphenyl)sulfinyl]benzonitrile

C14H10FNOS — CID 129363821

IUPAC2-fluoro-6-[(S)-(4-methylphenyl)sulfinyl]benzonitrile
SMILESCc1ccc([S@](=O)c2cccc(F)c2C#N)cc1
InChIInChI=1S/C14H10FNOS/c1-10-5-7-11(8-6-10)18(17)14-4-2-3-13(15)12(14)9-16/h2-8H,1H3/t18-/m0/s1
InChIKeySEJCWDPOPKEDGO-SFHVURJKSA-N
MW259.31 g/mol
LogP3.17
Rot. Bonds2

About 2-fluoro-6-[(S)-(4-methylphenyl)sulfinyl]benzonitrile

2-fluoro-6-[(S)-(4-methylphenyl)sulfinyl]benzonitrile (PubChem CID 129363821) has the molecular formula C14H10FNOS and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-fluoro-6-[(S)-(4-methylphenyl)sulfinyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(S)-(4-methylphenyl)sulfinyl]benzonitrile
PubChem CID129363821
Molecular FormulaC14H10FNOS
Molecular Weight259.31 g/mol
Exact Mass259.05
IUPAC Name2-fluoro-6-[(S)-(4-methylphenyl)sulfinyl]benzonitrile
SMILESCc1ccc([S@](=O)c2cccc(F)c2C#N)cc1
InChIInChI=1S/C14H10FNOS/c1-10-5-7-11(8-6-10)18(17)14-4-2-3-13(15)12(14)9-16/h2-8H,1H3/t18-/m0/s1
InChIKeySEJCWDPOPKEDGO-SFHVURJKSA-N
XLogP3.17
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(S)-(4-methylphenyl)sulfinyl]benzonitrile?
The IUPAC name of 2-fluoro-6-[(S)-(4-methylphenyl)sulfinyl]benzonitrile (CID 129363821) is 2-fluoro-6-[(S)-(4-methylphenyl)sulfinyl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(S)-(4-methylphenyl)sulfinyl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(S)-(4-methylphenyl)sulfinyl]benzonitrile is Cc1ccc([S@](=O)c2cccc(F)c2C#N)cc1.
What is the InChIKey of 2-fluoro-6-[(S)-(4-methylphenyl)sulfinyl]benzonitrile?
The InChIKey is SEJCWDPOPKEDGO-SFHVURJKSA-N. The full InChI is InChI=1S/C14H10FNOS/c1-10-5-7-11(8-6-10)18(17)14-4-2-3-13(15)12(14)9-16/h2-8H,1H3/t18-/m0/s1.
What are the key properties of 2-fluoro-6-[(S)-(4-methylphenyl)sulfinyl]benzonitrile?
2-fluoro-6-[(S)-(4-methylphenyl)sulfinyl]benzonitrile has a molecular weight of 259.31 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(S)-(4-methylphenyl)sulfinyl]benzonitrile is sourced from PubChem (CID 129363821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).