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

C15H12FNO2S — CID 107909363

IUPAC4-fluoro-2-[(3-methoxyphenyl)sulfinylmethyl]benzonitrile
SMILESCOc1cccc(S(=O)Cc2cc(F)ccc2C#N)c1
InChIInChI=1S/C15H12FNO2S/c1-19-14-3-2-4-15(8-14)20(18)10-12-7-13(16)6-5-11(12)9-17/h2-8H,10H2,1H3
InChIKeyKLUOCXRUNXTNAK-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.01
Rot. Bonds4

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

4-fluoro-2-[(3-methoxyphenyl)sulfinylmethyl]benzonitrile (PubChem CID 107909363) has the molecular formula C15H12FNO2S and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-fluoro-2-[(3-methoxyphenyl)sulfinylmethyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(3-methoxyphenyl)sulfinylmethyl]benzonitrile
PubChem CID107909363
Molecular FormulaC15H12FNO2S
Molecular Weight289.33 g/mol
Exact Mass289.06
IUPAC Name4-fluoro-2-[(3-methoxyphenyl)sulfinylmethyl]benzonitrile
SMILESCOc1cccc(S(=O)Cc2cc(F)ccc2C#N)c1
InChIInChI=1S/C15H12FNO2S/c1-19-14-3-2-4-15(8-14)20(18)10-12-7-13(16)6-5-11(12)9-17/h2-8H,10H2,1H3
InChIKeyKLUOCXRUNXTNAK-UHFFFAOYSA-N
XLogP3.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile
CID 107909404
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
[3-fluoro-4-[(3-methoxyphenyl)sulfinylmethyl]phenyl]methanamine
CID 81328422
2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 103577959
5-(3-methoxyphenyl)sulfinylpentanenitrile
CID 63791056
3-bromo-4-[(3-methoxyphenyl)sulfinylmethyl]aniline
CID 61303008
4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075
2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid
CID 107906923
4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile
CID 107909333

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(3-methoxyphenyl)sulfinylmethyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(3-methoxyphenyl)sulfinylmethyl]benzonitrile (CID 107909363) is 4-fluoro-2-[(3-methoxyphenyl)sulfinylmethyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(3-methoxyphenyl)sulfinylmethyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(3-methoxyphenyl)sulfinylmethyl]benzonitrile is COc1cccc(S(=O)Cc2cc(F)ccc2C#N)c1.
What is the InChIKey of 4-fluoro-2-[(3-methoxyphenyl)sulfinylmethyl]benzonitrile?
The InChIKey is KLUOCXRUNXTNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2S/c1-19-14-3-2-4-15(8-14)20(18)10-12-7-13(16)6-5-11(12)9-17/h2-8H,10H2,1H3.
What are the key properties of 4-fluoro-2-[(3-methoxyphenyl)sulfinylmethyl]benzonitrile?
4-fluoro-2-[(3-methoxyphenyl)sulfinylmethyl]benzonitrile has a molecular weight of 289.33 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(3-methoxyphenyl)sulfinylmethyl]benzonitrile is sourced from PubChem (CID 107909363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).