4-ethylcyclohexa-2,4-diene-1-thiol

C8H12S — CID 130239972

IUPAC4-ethylcyclohexa-2,4-diene-1-thiol
SMILESCCC1=CCC(S)C=C1
InChIInChI=1S/C8H12S/c1-2-7-3-5-8(9)6-4-7/h3-5,8-9H,2,6H2,1H3
InChIKeyMJYHNLDQYXNCPL-UHFFFAOYSA-N
MW140.25 g/mol
LogP2.58
Rot. Bonds1

About 4-ethylcyclohexa-2,4-diene-1-thiol

4-ethylcyclohexa-2,4-diene-1-thiol (PubChem CID 130239972) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is 4-ethylcyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name4-ethylcyclohexa-2,4-diene-1-thiol
PubChem CID130239972
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name4-ethylcyclohexa-2,4-diene-1-thiol
SMILESCCC1=CCC(S)C=C1
InChIInChI=1S/C8H12S/c1-2-7-3-5-8(9)6-4-7/h3-5,8-9H,2,6H2,1H3
InChIKeyMJYHNLDQYXNCPL-UHFFFAOYSA-N
XLogP2.58
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-ethylcyclohexa-2,4-diene-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 4-ethylcyclohexa-2,4-diene-1-thiol?
The IUPAC name of 4-ethylcyclohexa-2,4-diene-1-thiol (CID 130239972) is 4-ethylcyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 4-ethylcyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 4-ethylcyclohexa-2,4-diene-1-thiol is CCC1=CCC(S)C=C1.
What is the InChIKey of 4-ethylcyclohexa-2,4-diene-1-thiol?
The InChIKey is MJYHNLDQYXNCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S/c1-2-7-3-5-8(9)6-4-7/h3-5,8-9H,2,6H2,1H3.
What are the key properties of 4-ethylcyclohexa-2,4-diene-1-thiol?
4-ethylcyclohexa-2,4-diene-1-thiol has a molecular weight of 140.25 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylcyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 130239972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).