5-fluoro-2-[(2-methylsulfonylphenyl)sulfanylmethyl]benzonitrile

C15H12FNO2S2 — CID 71930743

IUPAC5-fluoro-2-[(2-methylsulfonylphenyl)sulfanylmethyl]benzonitrile
SMILESCS(=O)(=O)c1ccccc1SCc1ccc(F)cc1C#N
InChIInChI=1S/C15H12FNO2S2/c1-21(18,19)15-5-3-2-4-14(15)20-10-11-6-7-13(16)8-12(11)9-17/h2-8H,10H2,1H3
InChIKeyIAYUTROSOOJFEL-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.39
Rot. Bonds4

About 5-fluoro-2-[(2-methylsulfonylphenyl)sulfanylmethyl]benzonitrile

5-fluoro-2-[(2-methylsulfonylphenyl)sulfanylmethyl]benzonitrile (PubChem CID 71930743) has the molecular formula C15H12FNO2S2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 5-fluoro-2-[(2-methylsulfonylphenyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(2-methylsulfonylphenyl)sulfanylmethyl]benzonitrile
PubChem CID71930743
Molecular FormulaC15H12FNO2S2
Molecular Weight321.40 g/mol
Exact Mass321.03
IUPAC Name5-fluoro-2-[(2-methylsulfonylphenyl)sulfanylmethyl]benzonitrile
SMILESCS(=O)(=O)c1ccccc1SCc1ccc(F)cc1C#N
InChIInChI=1S/C15H12FNO2S2/c1-21(18,19)15-5-3-2-4-14(15)20-10-11-6-7-13(16)8-12(11)9-17/h2-8H,10H2,1H3
InChIKeyIAYUTROSOOJFEL-UHFFFAOYSA-N
XLogP3.39
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2-methylsulfonylphenyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[(2-methylsulfonylphenyl)sulfanylmethyl]benzonitrile (CID 71930743) is 5-fluoro-2-[(2-methylsulfonylphenyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(2-methylsulfonylphenyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(2-methylsulfonylphenyl)sulfanylmethyl]benzonitrile is CS(=O)(=O)c1ccccc1SCc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[(2-methylsulfonylphenyl)sulfanylmethyl]benzonitrile?
The InChIKey is IAYUTROSOOJFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2S2/c1-21(18,19)15-5-3-2-4-14(15)20-10-11-6-7-13(16)8-12(11)9-17/h2-8H,10H2,1H3.
What are the key properties of 5-fluoro-2-[(2-methylsulfonylphenyl)sulfanylmethyl]benzonitrile?
5-fluoro-2-[(2-methylsulfonylphenyl)sulfanylmethyl]benzonitrile has a molecular weight of 321.40 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2-methylsulfonylphenyl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 71930743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).