1-(3-chlorothiophen-2-yl)-2,4,4-trimethylcyclohexan-1-ol

C13H19ClOS — CID 107359119

IUPAC1-(3-chlorothiophen-2-yl)-2,4,4-trimethylcyclohexan-1-ol
SMILESCC1CC(C)(C)CCC1(O)c1sccc1Cl
InChIInChI=1S/C13H19ClOS/c1-9-8-12(2,3)5-6-13(9,15)11-10(14)4-7-16-11/h4,7,9,15H,5-6,8H2,1-3H3
InChIKeyQMJKXVBHIXTALT-UHFFFAOYSA-N
MW258.81 g/mol
LogP4.44
Rot. Bonds1

About 1-(3-chlorothiophen-2-yl)-2,4,4-trimethylcyclohexan-1-ol

1-(3-chlorothiophen-2-yl)-2,4,4-trimethylcyclohexan-1-ol (PubChem CID 107359119) has the molecular formula C13H19ClOS and a molecular weight of 258.81 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-2,4,4-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-2,4,4-trimethylcyclohexan-1-ol
PubChem CID107359119
Molecular FormulaC13H19ClOS
Molecular Weight258.81 g/mol
Exact Mass258.08
IUPAC Name1-(3-chlorothiophen-2-yl)-2,4,4-trimethylcyclohexan-1-ol
SMILESCC1CC(C)(C)CCC1(O)c1sccc1Cl
InChIInChI=1S/C13H19ClOS/c1-9-8-12(2,3)5-6-13(9,15)11-10(14)4-7-16-11/h4,7,9,15H,5-6,8H2,1-3H3
InChIKeyQMJKXVBHIXTALT-UHFFFAOYSA-N
XLogP4.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.81
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-chlorothiophen-2-yl)-2,4,4-trimethylcyclohexan-1-ol with MolForge

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Related Compounds

2-(1-hydroxy-2,4,4-trimethylcyclohexyl)thiophene-3-carboxylic acid
CID 107432456
1-(3-chlorothiophen-2-yl)-2,2-dimethylcyclobutan-1-ol
CID 130554948
1-(3-chlorothiophen-2-yl)-3,3-dimethylcyclohexan-1-ol
CID 107359043
1-(3-ethylthiophen-2-yl)-2-methylcyclopropan-1-ol
CID 79333602
1-(4-tert-butylphenyl)-2,4,4-trimethylcyclohexan-1-ol
CID 81313765
1-(3-chlorothiophen-2-yl)cycloheptan-1-ol
CID 107358955
1-(2,4-dimethylphenyl)-2,4,4-trimethylcyclohexan-1-ol
CID 81314579
2,4,4-trimethyl-1-(1-methylpyrazol-3-yl)cyclohexan-1-ol
CID 103130256
3-(3-chlorothiophen-2-yl)-3-fluoro-2,2-dimethylcyclobutan-1-amine
CID 164647313
1-[(5-chlorothiophen-2-yl)methyl]-2,4,4-trimethylcyclohexan-1-ol
CID 81315214
1-(4-amino-3-pyridinyl)-2,4,4-trimethylcyclohexan-1-ol
CID 81314198
trans-(1S,2R)-2,4,4-trimethyl-1-phenylcyclopentan-1-ol
CID 124681224

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-2,4,4-trimethylcyclohexan-1-ol?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-2,4,4-trimethylcyclohexan-1-ol (CID 107359119) is 1-(3-chlorothiophen-2-yl)-2,4,4-trimethylcyclohexan-1-ol.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-2,4,4-trimethylcyclohexan-1-ol?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-2,4,4-trimethylcyclohexan-1-ol is CC1CC(C)(C)CCC1(O)c1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-2,4,4-trimethylcyclohexan-1-ol?
The InChIKey is QMJKXVBHIXTALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClOS/c1-9-8-12(2,3)5-6-13(9,15)11-10(14)4-7-16-11/h4,7,9,15H,5-6,8H2,1-3H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)-2,4,4-trimethylcyclohexan-1-ol?
1-(3-chlorothiophen-2-yl)-2,4,4-trimethylcyclohexan-1-ol has a molecular weight of 258.81 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-2,4,4-trimethylcyclohexan-1-ol is sourced from PubChem (CID 107359119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).