3-(4-prop-2-enylcyclohexyl)prop-1-ene-1-thiol

C12H20S — CID 126693272

IUPAC3-(4-prop-2-enylcyclohexyl)prop-1-ene-1-thiol
SMILESC=CCC1CCC(CC=CS)CC1
InChIInChI=1S/C12H20S/c1-2-4-11-6-8-12(9-7-11)5-3-10-13/h2-3,10-13H,1,4-9H2
InChIKeyTZTXDQDAYRZNSH-UHFFFAOYSA-N
MW196.36 g/mol
LogP4.20
Rot. Bonds4

About 3-(4-prop-2-enylcyclohexyl)prop-1-ene-1-thiol

3-(4-prop-2-enylcyclohexyl)prop-1-ene-1-thiol (PubChem CID 126693272) has the molecular formula C12H20S and a molecular weight of 196.36 g/mol. Its IUPAC name is 3-(4-prop-2-enylcyclohexyl)prop-1-ene-1-thiol.

Molecular Properties

Compound Name3-(4-prop-2-enylcyclohexyl)prop-1-ene-1-thiol
PubChem CID126693272
Molecular FormulaC12H20S
Molecular Weight196.36 g/mol
Exact Mass196.13
IUPAC Name3-(4-prop-2-enylcyclohexyl)prop-1-ene-1-thiol
SMILESC=CCC1CCC(CC=CS)CC1
InChIInChI=1S/C12H20S/c1-2-4-11-6-8-12(9-7-11)5-3-10-13/h2-3,10-13H,1,4-9H2
InChIKeyTZTXDQDAYRZNSH-UHFFFAOYSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 54.20
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'}

Analyze 3-(4-prop-2-enylcyclohexyl)prop-1-ene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-prop-2-enylcyclohexyl)prop-1-ene-1-thiol?
The IUPAC name of 3-(4-prop-2-enylcyclohexyl)prop-1-ene-1-thiol (CID 126693272) is 3-(4-prop-2-enylcyclohexyl)prop-1-ene-1-thiol.
What is the SMILES notation for 3-(4-prop-2-enylcyclohexyl)prop-1-ene-1-thiol?
The canonical SMILES for 3-(4-prop-2-enylcyclohexyl)prop-1-ene-1-thiol is C=CCC1CCC(CC=CS)CC1.
What is the InChIKey of 3-(4-prop-2-enylcyclohexyl)prop-1-ene-1-thiol?
The InChIKey is TZTXDQDAYRZNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20S/c1-2-4-11-6-8-12(9-7-11)5-3-10-13/h2-3,10-13H,1,4-9H2.
What are the key properties of 3-(4-prop-2-enylcyclohexyl)prop-1-ene-1-thiol?
3-(4-prop-2-enylcyclohexyl)prop-1-ene-1-thiol has a molecular weight of 196.36 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-prop-2-enylcyclohexyl)prop-1-ene-1-thiol is sourced from PubChem (CID 126693272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).