2-(1,1-dioxo-2,5-dihydrothiophen-3-yl)cyclohex-2-en-1-one

C10H12O3S — CID 11042067

IUPAC2-(1,1-dioxo-2,5-dihydrothiophen-3-yl)cyclohex-2-en-1-one
SMILESO=C1CCCC=C1C1=CCS(=O)(=O)C1
InChIInChI=1S/C10H12O3S/c11-10-4-2-1-3-9(10)8-5-6-14(12,13)7-8/h3,5H,1-2,4,6-7H2
InChIKeyBJWZILIWNOCKPK-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.02
Rot. Bonds1

About 2-(1,1-dioxo-2,5-dihydrothiophen-3-yl)cyclohex-2-en-1-one

2-(1,1-dioxo-2,5-dihydrothiophen-3-yl)cyclohex-2-en-1-one (PubChem CID 11042067) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,5-dihydrothiophen-3-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(1,1-dioxo-2,5-dihydrothiophen-3-yl)cyclohex-2-en-1-one
PubChem CID11042067
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name2-(1,1-dioxo-2,5-dihydrothiophen-3-yl)cyclohex-2-en-1-one
SMILESO=C1CCCC=C1C1=CCS(=O)(=O)C1
InChIInChI=1S/C10H12O3S/c11-10-4-2-1-3-9(10)8-5-6-14(12,13)7-8/h3,5H,1-2,4,6-7H2
InChIKeyBJWZILIWNOCKPK-UHFFFAOYSA-N
XLogP1.02
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1,1-dioxo-2,5-dihydrothiophen-3-yl)cyclohex-2-en-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-2,5-dihydrothiophen-3-yl)cyclohex-2-en-1-one?
The IUPAC name of 2-(1,1-dioxo-2,5-dihydrothiophen-3-yl)cyclohex-2-en-1-one (CID 11042067) is 2-(1,1-dioxo-2,5-dihydrothiophen-3-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-(1,1-dioxo-2,5-dihydrothiophen-3-yl)cyclohex-2-en-1-one?
The canonical SMILES for 2-(1,1-dioxo-2,5-dihydrothiophen-3-yl)cyclohex-2-en-1-one is O=C1CCCC=C1C1=CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxo-2,5-dihydrothiophen-3-yl)cyclohex-2-en-1-one?
The InChIKey is BJWZILIWNOCKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c11-10-4-2-1-3-9(10)8-5-6-14(12,13)7-8/h3,5H,1-2,4,6-7H2.
What are the key properties of 2-(1,1-dioxo-2,5-dihydrothiophen-3-yl)cyclohex-2-en-1-one?
2-(1,1-dioxo-2,5-dihydrothiophen-3-yl)cyclohex-2-en-1-one has a molecular weight of 212.27 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,5-dihydrothiophen-3-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 11042067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).