(4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone

C12H14BrClOS — CID 106826690

IUPAC(4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)c2cc(Br)c(Cl)s2)CCCCC1
InChIInChI=1S/C12H14BrClOS/c1-12(5-3-2-4-6-12)10(15)9-7-8(13)11(14)16-9/h7H,2-6H2,1H3
InChIKeyVSWSEVBCPKPIKL-UHFFFAOYSA-N
MW321.67 g/mol
LogP5.32
Rot. Bonds2

About (4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone

(4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone (PubChem CID 106826690) has the molecular formula C12H14BrClOS and a molecular weight of 321.67 g/mol. Its IUPAC name is (4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone.

Molecular Properties

Compound Name(4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone
PubChem CID106826690
Molecular FormulaC12H14BrClOS
Molecular Weight321.67 g/mol
Exact Mass319.96
IUPAC Name(4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)c2cc(Br)c(Cl)s2)CCCCC1
InChIInChI=1S/C12H14BrClOS/c1-12(5-3-2-4-6-12)10(15)9-7-8(13)11(14)16-9/h7H,2-6H2,1H3
InChIKeyVSWSEVBCPKPIKL-UHFFFAOYSA-N
XLogP5.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.67
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone 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 (4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone?
The IUPAC name of (4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone (CID 106826690) is (4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone.
What is the SMILES notation for (4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone?
The canonical SMILES for (4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone is CC1(C(=O)c2cc(Br)c(Cl)s2)CCCCC1.
What is the InChIKey of (4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone?
The InChIKey is VSWSEVBCPKPIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClOS/c1-12(5-3-2-4-6-12)10(15)9-7-8(13)11(14)16-9/h7H,2-6H2,1H3.
What are the key properties of (4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone?
(4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone has a molecular weight of 321.67 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone is sourced from PubChem (CID 106826690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).