(E)-5-chlorohept-4-ene-2-thiol

C7H13ClS — CID 166991041

IUPAC(E)-5-chlorohept-4-ene-2-thiol
SMILESCC/C(Cl)=C\CC(C)S
InChIInChI=1S/C7H13ClS/c1-3-7(8)5-4-6(2)9/h5-6,9H,3-4H2,1-2H3/b7-5+
InChIKeyOAPPZXJQDIWHDP-FNORWQNLSA-N
MW164.70 g/mol
LogP3.23
Rot. Bonds3

About (E)-5-chlorohept-4-ene-2-thiol

(E)-5-chlorohept-4-ene-2-thiol (PubChem CID 166991041) has the molecular formula C7H13ClS and a molecular weight of 164.70 g/mol. Its IUPAC name is (E)-5-chlorohept-4-ene-2-thiol.

Molecular Properties

Compound Name(E)-5-chlorohept-4-ene-2-thiol
PubChem CID166991041
Molecular FormulaC7H13ClS
Molecular Weight164.70 g/mol
Exact Mass164.04
IUPAC Name(E)-5-chlorohept-4-ene-2-thiol
SMILESCC/C(Cl)=C\CC(C)S
InChIInChI=1S/C7H13ClS/c1-3-7(8)5-4-6(2)9/h5-6,9H,3-4H2,1-2H3/b7-5+
InChIKeyOAPPZXJQDIWHDP-FNORWQNLSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.70
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-5-chlorohept-4-ene-2-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 (E)-5-chlorohept-4-ene-2-thiol?
The IUPAC name of (E)-5-chlorohept-4-ene-2-thiol (CID 166991041) is (E)-5-chlorohept-4-ene-2-thiol.
What is the SMILES notation for (E)-5-chlorohept-4-ene-2-thiol?
The canonical SMILES for (E)-5-chlorohept-4-ene-2-thiol is CC/C(Cl)=C\CC(C)S.
What is the InChIKey of (E)-5-chlorohept-4-ene-2-thiol?
The InChIKey is OAPPZXJQDIWHDP-FNORWQNLSA-N. The full InChI is InChI=1S/C7H13ClS/c1-3-7(8)5-4-6(2)9/h5-6,9H,3-4H2,1-2H3/b7-5+.
What are the key properties of (E)-5-chlorohept-4-ene-2-thiol?
(E)-5-chlorohept-4-ene-2-thiol has a molecular weight of 164.70 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-chlorohept-4-ene-2-thiol is sourced from PubChem (CID 166991041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).