1-(3-chlorothiophen-2-yl)-2-(cyclohexen-1-yl)ethanone

C12H13ClOS — CID 107359442

IUPAC1-(3-chlorothiophen-2-yl)-2-(cyclohexen-1-yl)ethanone
SMILESO=C(CC1=CCCCC1)c1sccc1Cl
InChIInChI=1S/C12H13ClOS/c13-10-6-7-15-12(10)11(14)8-9-4-2-1-3-5-9/h4,6-7H,1-3,5,8H2
InChIKeyMSPYJXHGRUPQQN-UHFFFAOYSA-N
MW240.75 g/mol
LogP4.47
Rot. Bonds3

About 1-(3-chlorothiophen-2-yl)-2-(cyclohexen-1-yl)ethanone

1-(3-chlorothiophen-2-yl)-2-(cyclohexen-1-yl)ethanone (PubChem CID 107359442) has the molecular formula C12H13ClOS and a molecular weight of 240.75 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-2-(cyclohexen-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-2-(cyclohexen-1-yl)ethanone
PubChem CID107359442
Molecular FormulaC12H13ClOS
Molecular Weight240.75 g/mol
Exact Mass240.04
IUPAC Name1-(3-chlorothiophen-2-yl)-2-(cyclohexen-1-yl)ethanone
SMILESO=C(CC1=CCCCC1)c1sccc1Cl
InChIInChI=1S/C12H13ClOS/c13-10-6-7-15-12(10)11(14)8-9-4-2-1-3-5-9/h4,6-7H,1-3,5,8H2
InChIKeyMSPYJXHGRUPQQN-UHFFFAOYSA-N
XLogP4.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.75
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanone
CID 80529728
1-(3-chlorothiophen-2-yl)-2-(4-methoxyphenyl)ethanone
CID 80530028
2-(cyclohexen-1-yl)-1-(4-methylphenyl)ethanone
CID 116659602
2-(cyclohexen-1-yl)-1-(furan-2-yl)ethanone
CID 116659668
1-(cyclohexen-1-yl)-3-hydroxypropan-2-one
CID 130030095
1-(3-chlorothiophen-2-yl)-2-methylsulfanylethanone
CID 80645182
1-(2-chlorofuran-3-yl)-2-(cyclopenten-1-yl)ethanone
CID 130917911
2-(cyclohexen-1-yl)-1-(2,5-dimethylphenyl)ethanone
CID 116659694
1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one
CID 80529884
2-(2-bromo-5-methoxyphenyl)-1-(3-chlorothiophen-2-yl)ethanone
CID 114973583
1-(3-chlorothiophen-2-yl)-2-(5-ethyl-2-pyridinyl)ethanone
CID 115786172
2-(3-bromothiophen-2-yl)-1-(cyclohexen-1-yl)ethanone
CID 103449846

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-2-(cyclohexen-1-yl)ethanone?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-2-(cyclohexen-1-yl)ethanone (CID 107359442) is 1-(3-chlorothiophen-2-yl)-2-(cyclohexen-1-yl)ethanone.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-2-(cyclohexen-1-yl)ethanone?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-2-(cyclohexen-1-yl)ethanone is O=C(CC1=CCCCC1)c1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-2-(cyclohexen-1-yl)ethanone?
The InChIKey is MSPYJXHGRUPQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClOS/c13-10-6-7-15-12(10)11(14)8-9-4-2-1-3-5-9/h4,6-7H,1-3,5,8H2.
What are the key properties of 1-(3-chlorothiophen-2-yl)-2-(cyclohexen-1-yl)ethanone?
1-(3-chlorothiophen-2-yl)-2-(cyclohexen-1-yl)ethanone has a molecular weight of 240.75 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-2-(cyclohexen-1-yl)ethanone is sourced from PubChem (CID 107359442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).