(4-bromo-5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone

C13H16BrClOS — CID 107176750

IUPAC(4-bromo-5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone
SMILESCC1(C)CCCCC1C(=O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C13H16BrClOS/c1-13(2)6-4-3-5-8(13)11(16)10-7-9(14)12(15)17-10/h7-8H,3-6H2,1-2H3
InChIKeyWNFGMYNICZEKBS-UHFFFAOYSA-N
MW335.69 g/mol
LogP5.56
Rot. Bonds2

About (4-bromo-5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone

(4-bromo-5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone (PubChem CID 107176750) has the molecular formula C13H16BrClOS and a molecular weight of 335.69 g/mol. Its IUPAC name is (4-bromo-5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name(4-bromo-5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone
PubChem CID107176750
Molecular FormulaC13H16BrClOS
Molecular Weight335.69 g/mol
Exact Mass333.98
IUPAC Name(4-bromo-5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone
SMILESCC1(C)CCCCC1C(=O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C13H16BrClOS/c1-13(2)6-4-3-5-8(13)11(16)10-7-9(14)12(15)17-10/h7-8H,3-6H2,1-2H3
InChIKeyWNFGMYNICZEKBS-UHFFFAOYSA-N
XLogP5.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.69
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-4-methylthiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone
CID 107176609
(5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone
CID 107176311
(4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone
CID 106826690
(4-bromo-5-chlorothiophen-2-yl)-piperidin-2-ylmethanone
CID 102827007
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 102836459
(4-bromo-5-methylthiophen-2-yl)-cycloheptylmethanone
CID 102826592
(2,2-dimethylcyclohexyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 107176215
(5-tert-butylthiophen-2-yl)-(2,2-dimethylcyclopentyl)methanone
CID 107176660
(4-bromo-2,5-dimethoxyphenyl)-(2,2-dimethylcyclopentyl)methanone
CID 107176730
(2,2-dimethylcyclohexyl)-(2-methylphenyl)methanone
CID 107186637
(3,4-dimethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone
CID 107176305
(3-chlorothiophen-2-yl)-(2,2-dimethylcyclopentyl)methanone
CID 107176625

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone?
The IUPAC name of (4-bromo-5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone (CID 107176750) is (4-bromo-5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone.
What is the SMILES notation for (4-bromo-5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone?
The canonical SMILES for (4-bromo-5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone is CC1(C)CCCCC1C(=O)c1cc(Br)c(Cl)s1.
What is the InChIKey of (4-bromo-5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone?
The InChIKey is WNFGMYNICZEKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClOS/c1-13(2)6-4-3-5-8(13)11(16)10-7-9(14)12(15)17-10/h7-8H,3-6H2,1-2H3.
What are the key properties of (4-bromo-5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone?
(4-bromo-5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone has a molecular weight of 335.69 g/mol, XLogP of 5.56, 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)-(2,2-dimethylcyclohexyl)methanone is sourced from PubChem (CID 107176750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).