1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one

C11H13ClOS — CID 103407697

IUPAC1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one
SMILESC=CCCCC(=O)c1scc(C)c1Cl
InChIInChI=1S/C11H13ClOS/c1-3-4-5-6-9(13)11-10(12)8(2)7-14-11/h3,7H,1,4-6H2,2H3
InChIKeyIPKCWNUQSNKZQM-UHFFFAOYSA-N
MW228.74 g/mol
LogP4.25
Rot. Bonds5

About 1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one

1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one (PubChem CID 103407697) has the molecular formula C11H13ClOS and a molecular weight of 228.74 g/mol. Its IUPAC name is 1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one
PubChem CID103407697
Molecular FormulaC11H13ClOS
Molecular Weight228.74 g/mol
Exact Mass228.04
IUPAC Name1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one
SMILESC=CCCCC(=O)c1scc(C)c1Cl
InChIInChI=1S/C11H13ClOS/c1-3-4-5-6-9(13)11-10(12)8(2)7-14-11/h3,7H,1,4-6H2,2H3
InChIKeyIPKCWNUQSNKZQM-UHFFFAOYSA-N
XLogP4.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-4-methylthiophen-2-yl)hex-5-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 1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one?
The IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one (CID 103407697) is 1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one.
What is the SMILES notation for 1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one?
The canonical SMILES for 1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one is C=CCCCC(=O)c1scc(C)c1Cl.
What is the InChIKey of 1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one?
The InChIKey is IPKCWNUQSNKZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClOS/c1-3-4-5-6-9(13)11-10(12)8(2)7-14-11/h3,7H,1,4-6H2,2H3.
What are the key properties of 1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one?
1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one has a molecular weight of 228.74 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one is sourced from PubChem (CID 103407697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).