4-[2-(4-fluorophenyl)sulfanylethylsulfonyl]benzonitrile

C15H12FNO2S2 — CID 79591983

IUPAC4-[2-(4-fluorophenyl)sulfanylethylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCSc2ccc(F)cc2)cc1
InChIInChI=1S/C15H12FNO2S2/c16-13-3-5-14(6-4-13)20-9-10-21(18,19)15-7-1-12(11-17)2-8-15/h1-8H,9-10H2
InChIKeyVUCXABJVWRHNCG-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.26
Rot. Bonds5

About 4-[2-(4-fluorophenyl)sulfanylethylsulfonyl]benzonitrile

4-[2-(4-fluorophenyl)sulfanylethylsulfonyl]benzonitrile (PubChem CID 79591983) has the molecular formula C15H12FNO2S2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)sulfanylethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)sulfanylethylsulfonyl]benzonitrile
PubChem CID79591983
Molecular FormulaC15H12FNO2S2
Molecular Weight321.40 g/mol
Exact Mass321.03
IUPAC Name4-[2-(4-fluorophenyl)sulfanylethylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCSc2ccc(F)cc2)cc1
InChIInChI=1S/C15H12FNO2S2/c16-13-3-5-14(6-4-13)20-9-10-21(18,19)15-7-1-12(11-17)2-8-15/h1-8H,9-10H2
InChIKeyVUCXABJVWRHNCG-UHFFFAOYSA-N
XLogP3.26
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-(4-fluorophenyl)sulfanylethylsulfonyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-methylsulfonylethylsulfanyl)benzonitrile
CID 55027974
4-(4-fluorophenyl)sulfonylbenzonitrile
CID 21200851
3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563392
3-(4-fluorophenyl)sulfonylpropanenitrile
CID 4739600
4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile
CID 79594686
4-(3,3-difluorobutylsulfanyl)benzonitrile
CID 84691212
4-[2-(4-fluorophenyl)sulfanylacetyl]benzonitrile
CID 43225044
2-(benzenesulfonyl)ethylsulfanylbenzene
CID 737205
1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-methylbenzene
CID 2818837
4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201576
3-[2-(3-chlorophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563484
4-cyano-N-[2-(4-fluorophenoxy)ethyl]-N-methylbenzenesulfonamide
CID 26544726

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)sulfanylethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-(4-fluorophenyl)sulfanylethylsulfonyl]benzonitrile (CID 79591983) is 4-[2-(4-fluorophenyl)sulfanylethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-fluorophenyl)sulfanylethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-(4-fluorophenyl)sulfanylethylsulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)CCSc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)sulfanylethylsulfonyl]benzonitrile?
The InChIKey is VUCXABJVWRHNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2S2/c16-13-3-5-14(6-4-13)20-9-10-21(18,19)15-7-1-12(11-17)2-8-15/h1-8H,9-10H2.
What are the key properties of 4-[2-(4-fluorophenyl)sulfanylethylsulfonyl]benzonitrile?
4-[2-(4-fluorophenyl)sulfanylethylsulfonyl]benzonitrile has a molecular weight of 321.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)sulfanylethylsulfonyl]benzonitrile is sourced from PubChem (CID 79591983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).