5-ethylsulfonyl-3-fluorocyclohepta-1,3-diene-1-carbonitrile

C10H12FNO2S — CID 134449046

IUPAC5-ethylsulfonyl-3-fluorocyclohepta-1,3-diene-1-carbonitrile
SMILESCCS(=O)(=O)C1C=C(F)C=C(C#N)CC1
InChIInChI=1S/C10H12FNO2S/c1-2-15(13,14)10-4-3-8(7-12)5-9(11)6-10/h5-6,10H,2-4H2,1H3
InChIKeyROBVOENQTPRWGD-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.89
Rot. Bonds2

About 5-ethylsulfonyl-3-fluorocyclohepta-1,3-diene-1-carbonitrile

5-ethylsulfonyl-3-fluorocyclohepta-1,3-diene-1-carbonitrile (PubChem CID 134449046) has the molecular formula C10H12FNO2S and a molecular weight of 229.28 g/mol. Its IUPAC name is 5-ethylsulfonyl-3-fluorocyclohepta-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name5-ethylsulfonyl-3-fluorocyclohepta-1,3-diene-1-carbonitrile
PubChem CID134449046
Molecular FormulaC10H12FNO2S
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Name5-ethylsulfonyl-3-fluorocyclohepta-1,3-diene-1-carbonitrile
SMILESCCS(=O)(=O)C1C=C(F)C=C(C#N)CC1
InChIInChI=1S/C10H12FNO2S/c1-2-15(13,14)10-4-3-8(7-12)5-9(11)6-10/h5-6,10H,2-4H2,1H3
InChIKeyROBVOENQTPRWGD-UHFFFAOYSA-N
XLogP1.89
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-ethylsulfonyl-3-fluorocyclohepta-1,3-diene-1-carbonitrile 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

(3E)-3-fluoro-2-methylidene-5-methylsulfonylhexa-3,5-dienenitrile
CID 118396461
(3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile
CID 142853679
5-Methylsulfonylcyclohepta-1,3,5-triene-1-carbonitrile
CID 143136271

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-3-fluorocyclohepta-1,3-diene-1-carbonitrile?
The IUPAC name of 5-ethylsulfonyl-3-fluorocyclohepta-1,3-diene-1-carbonitrile (CID 134449046) is 5-ethylsulfonyl-3-fluorocyclohepta-1,3-diene-1-carbonitrile.
What is the SMILES notation for 5-ethylsulfonyl-3-fluorocyclohepta-1,3-diene-1-carbonitrile?
The canonical SMILES for 5-ethylsulfonyl-3-fluorocyclohepta-1,3-diene-1-carbonitrile is CCS(=O)(=O)C1C=C(F)C=C(C#N)CC1.
What is the InChIKey of 5-ethylsulfonyl-3-fluorocyclohepta-1,3-diene-1-carbonitrile?
The InChIKey is ROBVOENQTPRWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2S/c1-2-15(13,14)10-4-3-8(7-12)5-9(11)6-10/h5-6,10H,2-4H2,1H3.
What are the key properties of 5-ethylsulfonyl-3-fluorocyclohepta-1,3-diene-1-carbonitrile?
5-ethylsulfonyl-3-fluorocyclohepta-1,3-diene-1-carbonitrile has a molecular weight of 229.28 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-3-fluorocyclohepta-1,3-diene-1-carbonitrile is sourced from PubChem (CID 134449046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).