ethyl 6-acetylsulfanylcyclohexene-1-carboxylate

C11H16O3S — CID 122669005

IUPACethyl 6-acetylsulfanylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1SC(C)=O
InChIInChI=1S/C11H16O3S/c1-3-14-11(13)9-6-4-5-7-10(9)15-8(2)12/h6,10H,3-5,7H2,1-2H3
InChIKeyJOOZCBXEFHWCAC-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.31
Rot. Bonds3

About ethyl 6-acetylsulfanylcyclohexene-1-carboxylate

ethyl 6-acetylsulfanylcyclohexene-1-carboxylate (PubChem CID 122669005) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is ethyl 6-acetylsulfanylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetylsulfanylcyclohexene-1-carboxylate
PubChem CID122669005
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Nameethyl 6-acetylsulfanylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1SC(C)=O
InChIInChI=1S/C11H16O3S/c1-3-14-11(13)9-6-4-5-7-10(9)15-8(2)12/h6,10H,3-5,7H2,1-2H3
InChIKeyJOOZCBXEFHWCAC-UHFFFAOYSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-acetylsulfanylcyclohexene-1-carboxylate 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 ethyl 6-acetylsulfanylcyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-acetylsulfanylcyclohexene-1-carboxylate (CID 122669005) is ethyl 6-acetylsulfanylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-acetylsulfanylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-acetylsulfanylcyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1SC(C)=O.
What is the InChIKey of ethyl 6-acetylsulfanylcyclohexene-1-carboxylate?
The InChIKey is JOOZCBXEFHWCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-3-14-11(13)9-6-4-5-7-10(9)15-8(2)12/h6,10H,3-5,7H2,1-2H3.
What are the key properties of ethyl 6-acetylsulfanylcyclohexene-1-carboxylate?
ethyl 6-acetylsulfanylcyclohexene-1-carboxylate has a molecular weight of 228.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetylsulfanylcyclohexene-1-carboxylate is sourced from PubChem (CID 122669005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).