2-[1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanylethanol

C13H20N2OS — CID 94690828

IUPAC2-[1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanylethanol
SMILESOCCSc1nccn1CCC1=CCCCC1
InChIInChI=1S/C13H20N2OS/c16-10-11-17-13-14-7-9-15(13)8-6-12-4-2-1-3-5-12/h4,7,9,16H,1-3,5-6,8,10-11H2
InChIKeyMTAXPCRAEHYMIO-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.86
Rot. Bonds6

About 2-[1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanylethanol

2-[1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanylethanol (PubChem CID 94690828) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-[1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanylethanol.

Molecular Properties

Compound Name2-[1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanylethanol
PubChem CID94690828
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-[1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanylethanol
SMILESOCCSc1nccn1CCC1=CCCCC1
InChIInChI=1S/C13H20N2OS/c16-10-11-17-13-14-7-9-15(13)8-6-12-4-2-1-3-5-12/h4,7,9,16H,1-3,5-6,8,10-11H2
InChIKeyMTAXPCRAEHYMIO-UHFFFAOYSA-N
XLogP2.86
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-thiophen-2-ylethyl)imidazol-2-yl]sulfanylethanol
CID 94691207
5-[1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]pyrimidin-2-amine
CID 56747840
N-[2-(cyclohexen-1-yl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
CID 39082781
1-(cyclohexen-1-yl)-3-(1-propylimidazol-2-yl)propan-2-one
CID 116659612
3-[2-(cyclohexen-1-yl)ethylamino]-1-ethylpyrazin-2-one
CID 62939867
2-[1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanylethanol
CID 94689526
2-(cyclohexen-1-yl)-1-(1-ethylimidazol-2-yl)ethanamine
CID 116661175
1-[2-(cyclohexen-1-yl)ethyl]-2-oxopyridine-3-carbonitrile
CID 82115420
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111773412
2-(cyclohexen-1-yl)-1-(1-methylimidazol-2-yl)ethanol
CID 116660154
2-[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]acetic acid
CID 82119731
1-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-oxopyridine-3-carboxylic acid
CID 82121678

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanylethanol?
The IUPAC name of 2-[1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanylethanol (CID 94690828) is 2-[1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanylethanol.
What is the SMILES notation for 2-[1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanylethanol?
The canonical SMILES for 2-[1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanylethanol is OCCSc1nccn1CCC1=CCCCC1.
What is the InChIKey of 2-[1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanylethanol?
The InChIKey is MTAXPCRAEHYMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c16-10-11-17-13-14-7-9-15(13)8-6-12-4-2-1-3-5-12/h4,7,9,16H,1-3,5-6,8,10-11H2.
What are the key properties of 2-[1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanylethanol?
2-[1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanylethanol has a molecular weight of 252.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanylethanol is sourced from PubChem (CID 94690828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).