1-ethyl-4-methyl-3-methylsulfanylcyclohex-3-ene-1-carbonyl chloride

C11H17ClOS — CID 123212584

IUPAC1-ethyl-4-methyl-3-methylsulfanylcyclohex-3-ene-1-carbonyl chloride
SMILESCCC1(C(=O)Cl)CCC(C)=C(SC)C1
InChIInChI=1S/C11H17ClOS/c1-4-11(10(12)13)6-5-8(2)9(7-11)14-3/h4-7H2,1-3H3
InChIKeyOHDXYMJUMGKKFO-UHFFFAOYSA-N
MW232.78 g/mol
LogP3.97
Rot. Bonds3

About 1-ethyl-4-methyl-3-methylsulfanylcyclohex-3-ene-1-carbonyl chloride

1-ethyl-4-methyl-3-methylsulfanylcyclohex-3-ene-1-carbonyl chloride (PubChem CID 123212584) has the molecular formula C11H17ClOS and a molecular weight of 232.78 g/mol. Its IUPAC name is 1-ethyl-4-methyl-3-methylsulfanylcyclohex-3-ene-1-carbonyl chloride.

Molecular Properties

Compound Name1-ethyl-4-methyl-3-methylsulfanylcyclohex-3-ene-1-carbonyl chloride
PubChem CID123212584
Molecular FormulaC11H17ClOS
Molecular Weight232.78 g/mol
Exact Mass232.07
IUPAC Name1-ethyl-4-methyl-3-methylsulfanylcyclohex-3-ene-1-carbonyl chloride
SMILESCCC1(C(=O)Cl)CCC(C)=C(SC)C1
InChIInChI=1S/C11H17ClOS/c1-4-11(10(12)13)6-5-8(2)9(7-11)14-3/h4-7H2,1-3H3
InChIKeyOHDXYMJUMGKKFO-UHFFFAOYSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.78
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethyl-4-methyl-3-methylsulfanylcyclohex-3-ene-1-carbonyl chloride 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 1-ethyl-4-methyl-3-methylsulfanylcyclohex-3-ene-1-carbonyl chloride?
The IUPAC name of 1-ethyl-4-methyl-3-methylsulfanylcyclohex-3-ene-1-carbonyl chloride (CID 123212584) is 1-ethyl-4-methyl-3-methylsulfanylcyclohex-3-ene-1-carbonyl chloride.
What is the SMILES notation for 1-ethyl-4-methyl-3-methylsulfanylcyclohex-3-ene-1-carbonyl chloride?
The canonical SMILES for 1-ethyl-4-methyl-3-methylsulfanylcyclohex-3-ene-1-carbonyl chloride is CCC1(C(=O)Cl)CCC(C)=C(SC)C1.
What is the InChIKey of 1-ethyl-4-methyl-3-methylsulfanylcyclohex-3-ene-1-carbonyl chloride?
The InChIKey is OHDXYMJUMGKKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClOS/c1-4-11(10(12)13)6-5-8(2)9(7-11)14-3/h4-7H2,1-3H3.
What are the key properties of 1-ethyl-4-methyl-3-methylsulfanylcyclohex-3-ene-1-carbonyl chloride?
1-ethyl-4-methyl-3-methylsulfanylcyclohex-3-ene-1-carbonyl chloride has a molecular weight of 232.78 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyl-3-methylsulfanylcyclohex-3-ene-1-carbonyl chloride is sourced from PubChem (CID 123212584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).