3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)benzonitrile

C10H9F2NO2S2 — CID 81283216

IUPAC3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)benzonitrile
SMILESCS(=O)(=O)CCSc1c(F)cc(C#N)cc1F
InChIInChI=1S/C10H9F2NO2S2/c1-17(14,15)3-2-16-10-8(11)4-7(6-13)5-9(10)12/h4-5H,2-3H2,1H3
InChIKeyDTFGKWGJVWEYPX-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.97
Rot. Bonds4

About 3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)benzonitrile

3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)benzonitrile (PubChem CID 81283216) has the molecular formula C10H9F2NO2S2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)benzonitrile
PubChem CID81283216
Molecular FormulaC10H9F2NO2S2
Molecular Weight277.32 g/mol
Exact Mass277.00
IUPAC Name3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)benzonitrile
SMILESCS(=O)(=O)CCSc1c(F)cc(C#N)cc1F
InChIInChI=1S/C10H9F2NO2S2/c1-17(14,15)3-2-16-10-8(11)4-7(6-13)5-9(10)12/h4-5H,2-3H2,1H3
InChIKeyDTFGKWGJVWEYPX-UHFFFAOYSA-N
XLogP1.97
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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4-(2-methylsulfonylethylsulfanyl)benzonitrile
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CID 81283930
1-[3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]butan-2-amine
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3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 107038100
3,5-difluoro-4-(2-propylsulfonylethylsulfanyl)aniline
CID 106728925
N-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide
CID 63359750
3-fluoro-4-(2-methylsulfonylethylsulfanyl)benzaldehyde
CID 63802172
2-(2-methylsulfonylethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
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3,5-difluoro-4-(4-hydroxybutan-2-ylsulfanyl)benzonitrile
CID 81294069
N-(4-cyano-2-fluoro-6-iodophenyl)methanesulfonamide
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2-methylsulfonylethyl thiocyanate
CID 122693629

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)benzonitrile (CID 81283216) is 3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)benzonitrile is CS(=O)(=O)CCSc1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)benzonitrile?
The InChIKey is DTFGKWGJVWEYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO2S2/c1-17(14,15)3-2-16-10-8(11)4-7(6-13)5-9(10)12/h4-5H,2-3H2,1H3.
What are the key properties of 3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)benzonitrile?
3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)benzonitrile has a molecular weight of 277.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)benzonitrile is sourced from PubChem (CID 81283216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).