1-prop-2-enylcyclohexane-1-thiol

C9H16S — CID 87317164

IUPAC1-prop-2-enylcyclohexane-1-thiol
SMILESC=CCC1(S)CCCCC1
InChIInChI=1S/C9H16S/c1-2-6-9(10)7-4-3-5-8-9/h2,10H,1,3-8H2
InChIKeyYNBMTCDFIJCNMY-UHFFFAOYSA-N
MW156.29 g/mol
LogP3.20
Rot. Bonds2

About 1-prop-2-enylcyclohexane-1-thiol

1-prop-2-enylcyclohexane-1-thiol (PubChem CID 87317164) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 1-prop-2-enylcyclohexane-1-thiol.

Molecular Properties

Compound Name1-prop-2-enylcyclohexane-1-thiol
PubChem CID87317164
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name1-prop-2-enylcyclohexane-1-thiol
SMILESC=CCC1(S)CCCCC1
InChIInChI=1S/C9H16S/c1-2-6-9(10)7-4-3-5-8-9/h2,10H,1,3-8H2
InChIKeyYNBMTCDFIJCNMY-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.20
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enylcyclohexane-1-thiol?
The IUPAC name of 1-prop-2-enylcyclohexane-1-thiol (CID 87317164) is 1-prop-2-enylcyclohexane-1-thiol.
What is the SMILES notation for 1-prop-2-enylcyclohexane-1-thiol?
The canonical SMILES for 1-prop-2-enylcyclohexane-1-thiol is C=CCC1(S)CCCCC1.
What is the InChIKey of 1-prop-2-enylcyclohexane-1-thiol?
The InChIKey is YNBMTCDFIJCNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-2-6-9(10)7-4-3-5-8-9/h2,10H,1,3-8H2.
What are the key properties of 1-prop-2-enylcyclohexane-1-thiol?
1-prop-2-enylcyclohexane-1-thiol has a molecular weight of 156.29 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylcyclohexane-1-thiol is sourced from PubChem (CID 87317164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).