(E)-3-[2-fluoro-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile

C18H13F4NO2S2 — CID 155545074

IUPAC(E)-3-[2-fluoro-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/c1cc(Cc2ccc(SC(F)(F)F)cc2)ccc1F
InChIInChI=1S/C18H13F4NO2S2/c1-27(24,25)16(11-23)10-14-9-13(4-7-17(14)19)8-12-2-5-15(6-3-12)26-18(20,21)22/h2-7,9-10H,8H2,1H3/b16-10+
InChIKeyJIMDBOZJRFETPF-MHWRWJLKSA-N
MW415.43 g/mol
LogP4.94
Rot. Bonds5

About (E)-3-[2-fluoro-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile

(E)-3-[2-fluoro-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile (PubChem CID 155545074) has the molecular formula C18H13F4NO2S2 and a molecular weight of 415.43 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile
PubChem CID155545074
Molecular FormulaC18H13F4NO2S2
Molecular Weight415.43 g/mol
Exact Mass415.03
IUPAC Name(E)-3-[2-fluoro-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/c1cc(Cc2ccc(SC(F)(F)F)cc2)ccc1F
InChIInChI=1S/C18H13F4NO2S2/c1-27(24,25)16(11-23)10-14-9-13(4-7-17(14)19)8-12-2-5-15(6-3-12)26-18(20,21)22/h2-7,9-10H,8H2,1H3/b16-10+
InChIKeyJIMDBOZJRFETPF-MHWRWJLKSA-N
XLogP4.94
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-3-[2-fluoro-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile 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

SC-57666
CID 443373
1-Fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-di(trifluoromethyl)-1-cyclopentenyl]benzene
CID 10095369
1,2-Difluoro-4-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-benzene
CID 10664448
4-[2-(3-Fluoro-4-(trifluoromethyl)phenyl)-1-cyclopentenyl]-1-(methylsulfonyl)benzene
CID 10738786
1,2-Difluoro-4-(4-fluoro-3-methylphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10809519
(Z)-2-(benzenesulfonyl)-3-(4-fluorophenyl)prop-2-enenitrile
CID 1669174
4-[2-[3-(Trifluoromethyl)-4-fluorophenyl]-1-cyclopentenyl]-1-(methylsulfonyl)benzene
CID 10786241
1,2-Difluoro-3-(4-fluoro-3-methylphenyl)-4-(4-methylsulfonylphenyl)benzene
CID 44394233
3-Fluoro-4''-(methylsulfonyl)-4-(trifluoromethyl)biphenyl
CID 44590512
Diphenyl(2,4,6-trimethylphenyl)sulfonium perfluoro-1-octanesulfonate
CID 22272239
1,2,3-Trifluoro-5-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-benzene
CID 10641720
4-[2-(4-Methanesulfonyl-phenyl)-cyclopent-1-enyl]-benzonitrile
CID 10448879

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-[2-fluoro-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile (CID 155545074) is (E)-3-[2-fluoro-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-fluoro-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-[2-fluoro-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile is CS(=O)(=O)/C(C#N)=C/c1cc(Cc2ccc(SC(F)(F)F)cc2)ccc1F.
What is the InChIKey of (E)-3-[2-fluoro-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile?
The InChIKey is JIMDBOZJRFETPF-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H13F4NO2S2/c1-27(24,25)16(11-23)10-14-9-13(4-7-17(14)19)8-12-2-5-15(6-3-12)26-18(20,21)22/h2-7,9-10H,8H2,1H3/b16-10+.
What are the key properties of (E)-3-[2-fluoro-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile?
(E)-3-[2-fluoro-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile has a molecular weight of 415.43 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 155545074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).