(3E)-3-fluoro-2-methylidene-5-methylsulfonylhexa-3,5-dienenitrile

C8H8FNO2S — CID 118396461

IUPAC(3E)-3-fluoro-2-methylidene-5-methylsulfonylhexa-3,5-dienenitrile
SMILESC=C(C#N)/C(F)=C\C(=C)S(C)(=O)=O
InChIInChI=1S/C8H8FNO2S/c1-6(5-10)8(9)4-7(2)13(3,11)12/h4H,1-2H2,3H3/b8-4+
InChIKeyRFBOMSCNEQTIGC-XBXARRHUSA-N
MW201.22 g/mol
LogP1.48
Rot. Bonds3

About (3E)-3-fluoro-2-methylidene-5-methylsulfonylhexa-3,5-dienenitrile

(3E)-3-fluoro-2-methylidene-5-methylsulfonylhexa-3,5-dienenitrile (PubChem CID 118396461) has the molecular formula C8H8FNO2S and a molecular weight of 201.22 g/mol. Its IUPAC name is (3E)-3-fluoro-2-methylidene-5-methylsulfonylhexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3E)-3-fluoro-2-methylidene-5-methylsulfonylhexa-3,5-dienenitrile
PubChem CID118396461
Molecular FormulaC8H8FNO2S
Molecular Weight201.22 g/mol
Exact Mass201.03
IUPAC Name(3E)-3-fluoro-2-methylidene-5-methylsulfonylhexa-3,5-dienenitrile
SMILESC=C(C#N)/C(F)=C\C(=C)S(C)(=O)=O
InChIInChI=1S/C8H8FNO2S/c1-6(5-10)8(9)4-7(2)13(3,11)12/h4H,1-2H2,3H3/b8-4+
InChIKeyRFBOMSCNEQTIGC-XBXARRHUSA-N
XLogP1.48
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E)-3-fluoro-2-methylidene-5-methylsulfonylhexa-3,5-dienenitrile 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

5-Ethylsulfonyl-3-fluorocyclohepta-1,3-diene-1-carbonitrile
CID 134449046
2-Fluoro-5-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile
CID 148709672
Propanedinitrile, (2,6-dimethyl-1,1-dioxido-4H-thiopyran-4-ylidene)-
CID 10036396
(2E,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile
CID 118910776
(2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile
CID 122468637
(E)-2-ethenyl-4-methylsulfonylbut-2-enenitrile
CID 129191714
(3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile
CID 142853679
5-Methylsulfonylcyclohepta-1,3,5-triene-1-carbonitrile
CID 143136271
(2Z)-2-(1-methylsulfonylethenyl)penta-2,4-dienenitrile
CID 143207834
(2E,4E)-2-methyl-5-methylsulfonylhexa-2,4-dienenitrile
CID 171845024

Frequently Asked Questions

What is the IUPAC name of (3E)-3-fluoro-2-methylidene-5-methylsulfonylhexa-3,5-dienenitrile?
The IUPAC name of (3E)-3-fluoro-2-methylidene-5-methylsulfonylhexa-3,5-dienenitrile (CID 118396461) is (3E)-3-fluoro-2-methylidene-5-methylsulfonylhexa-3,5-dienenitrile.
What is the SMILES notation for (3E)-3-fluoro-2-methylidene-5-methylsulfonylhexa-3,5-dienenitrile?
The canonical SMILES for (3E)-3-fluoro-2-methylidene-5-methylsulfonylhexa-3,5-dienenitrile is C=C(C#N)/C(F)=C\C(=C)S(C)(=O)=O.
What is the InChIKey of (3E)-3-fluoro-2-methylidene-5-methylsulfonylhexa-3,5-dienenitrile?
The InChIKey is RFBOMSCNEQTIGC-XBXARRHUSA-N. The full InChI is InChI=1S/C8H8FNO2S/c1-6(5-10)8(9)4-7(2)13(3,11)12/h4H,1-2H2,3H3/b8-4+.
What are the key properties of (3E)-3-fluoro-2-methylidene-5-methylsulfonylhexa-3,5-dienenitrile?
(3E)-3-fluoro-2-methylidene-5-methylsulfonylhexa-3,5-dienenitrile has a molecular weight of 201.22 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-fluoro-2-methylidene-5-methylsulfonylhexa-3,5-dienenitrile is sourced from PubChem (CID 118396461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).