5-cyclohexyl-2-methylpent-2-ene-1-thiol

C12H22S — CID 54214025

IUPAC5-cyclohexyl-2-methylpent-2-ene-1-thiol
SMILESCC(=CCCC1CCCCC1)CS
InChIInChI=1S/C12H22S/c1-11(10-13)6-5-9-12-7-3-2-4-8-12/h6,12-13H,2-5,7-10H2,1H3
InChIKeyPXWLGBJUNCAUNL-UHFFFAOYSA-N
MW198.37 g/mol
LogP4.22
Rot. Bonds4

About 5-cyclohexyl-2-methylpent-2-ene-1-thiol

5-cyclohexyl-2-methylpent-2-ene-1-thiol (PubChem CID 54214025) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is 5-cyclohexyl-2-methylpent-2-ene-1-thiol.

Molecular Properties

Compound Name5-cyclohexyl-2-methylpent-2-ene-1-thiol
PubChem CID54214025
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name5-cyclohexyl-2-methylpent-2-ene-1-thiol
SMILESCC(=CCCC1CCCCC1)CS
InChIInChI=1S/C12H22S/c1-11(10-13)6-5-9-12-7-3-2-4-8-12/h6,12-13H,2-5,7-10H2,1H3
InChIKeyPXWLGBJUNCAUNL-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-2-methylpent-2-ene-1-thiol?
The IUPAC name of 5-cyclohexyl-2-methylpent-2-ene-1-thiol (CID 54214025) is 5-cyclohexyl-2-methylpent-2-ene-1-thiol.
What is the SMILES notation for 5-cyclohexyl-2-methylpent-2-ene-1-thiol?
The canonical SMILES for 5-cyclohexyl-2-methylpent-2-ene-1-thiol is CC(=CCCC1CCCCC1)CS.
What is the InChIKey of 5-cyclohexyl-2-methylpent-2-ene-1-thiol?
The InChIKey is PXWLGBJUNCAUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-11(10-13)6-5-9-12-7-3-2-4-8-12/h6,12-13H,2-5,7-10H2,1H3.
What are the key properties of 5-cyclohexyl-2-methylpent-2-ene-1-thiol?
5-cyclohexyl-2-methylpent-2-ene-1-thiol has a molecular weight of 198.37 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-2-methylpent-2-ene-1-thiol is sourced from PubChem (CID 54214025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).