4-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid

C12H18N2O2S — CID 107782746

IUPAC4-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(Sc2ncc[nH]2)C1
InChIInChI=1S/C12H18N2O2S/c1-2-8-3-4-9(11(15)16)10(7-8)17-12-13-5-6-14-12/h5-6,8-10H,2-4,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyKEECLGCKRCXECY-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.78
Rot. Bonds4

About 4-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid

4-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid (PubChem CID 107782746) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid
PubChem CID107782746
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name4-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(Sc2ncc[nH]2)C1
InChIInChI=1S/C12H18N2O2S/c1-2-8-3-4-9(11(15)16)10(7-8)17-12-13-5-6-14-12/h5-6,8-10H,2-4,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyKEECLGCKRCXECY-UHFFFAOYSA-N
XLogP2.78
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-2-(1H-imidazol-2-ylsulfanyl)-N-methylcyclohexan-1-amine
CID 107783843
2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid
CID 63529477
2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid
CID 63529645
4-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 113298850
4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid
CID 63099271
4-ethyl-2-[1-(1H-imidazol-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114512136
4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid
CID 63098068
N-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclooctan-1-amine
CID 107783899
N-ethyl-5-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylcyclopentan-1-amine
CID 107784030
2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
CID 63529638
4-ethyl-2-[(1-methylimidazol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 81021464
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid
CID 80996895

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid (CID 107782746) is 4-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(Sc2ncc[nH]2)C1.
What is the InChIKey of 4-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid?
The InChIKey is KEECLGCKRCXECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-2-8-3-4-9(11(15)16)10(7-8)17-12-13-5-6-14-12/h5-6,8-10H,2-4,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid?
4-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid has a molecular weight of 254.35 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107782746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).