2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanol

C13H22N2OS — CID 47007887

IUPAC2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanol
SMILESCc1nc(SCCO)n(C2CCCCC2)c1C
InChIInChI=1S/C13H22N2OS/c1-10-11(2)15(12-6-4-3-5-7-12)13(14-10)17-9-8-16/h12,16H,3-9H2,1-2H3
InChIKeyMLQUTBFRGCFXPO-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.09
Rot. Bonds4

About 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanol

2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanol (PubChem CID 47007887) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanol.

Molecular Properties

Compound Name2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanol
PubChem CID47007887
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanol
SMILESCc1nc(SCCO)n(C2CCCCC2)c1C
InChIInChI=1S/C13H22N2OS/c1-10-11(2)15(12-6-4-3-5-7-12)13(14-10)17-9-8-16/h12,16H,3-9H2,1-2H3
InChIKeyMLQUTBFRGCFXPO-UHFFFAOYSA-N
XLogP3.09
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanol?
The IUPAC name of 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanol (CID 47007887) is 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanol.
What is the SMILES notation for 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanol?
The canonical SMILES for 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanol is Cc1nc(SCCO)n(C2CCCCC2)c1C.
What is the InChIKey of 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanol?
The InChIKey is MLQUTBFRGCFXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-10-11(2)15(12-6-4-3-5-7-12)13(14-10)17-9-8-16/h12,16H,3-9H2,1-2H3.
What are the key properties of 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanol?
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanol has a molecular weight of 254.40 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanol is sourced from PubChem (CID 47007887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).