4-ethenyl-4-hydroxysulfanylhepta-2,5-diene

C9H14OS — CID 129189341

IUPAC4-ethenyl-4-hydroxysulfanylhepta-2,5-diene
SMILESC=CC(C=CC)(C=CC)SO
InChIInChI=1S/C9H14OS/c1-4-7-9(6-3,11-10)8-5-2/h4-8,10H,3H2,1-2H3
InChIKeyBVBFXTVDMMXSMR-UHFFFAOYSA-N
MW170.28 g/mol
LogP3.27
Rot. Bonds4

About 4-ethenyl-4-hydroxysulfanylhepta-2,5-diene

4-ethenyl-4-hydroxysulfanylhepta-2,5-diene (PubChem CID 129189341) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 4-ethenyl-4-hydroxysulfanylhepta-2,5-diene.

Molecular Properties

Compound Name4-ethenyl-4-hydroxysulfanylhepta-2,5-diene
PubChem CID129189341
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name4-ethenyl-4-hydroxysulfanylhepta-2,5-diene
SMILESC=CC(C=CC)(C=CC)SO
InChIInChI=1S/C9H14OS/c1-4-7-9(6-3,11-10)8-5-2/h4-8,10H,3H2,1-2H3
InChIKeyBVBFXTVDMMXSMR-UHFFFAOYSA-N
XLogP3.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-ethenyl-4-hydroxysulfanylhepta-2,5-diene 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-ethenyl-4-hydroxysulfanylhepta-2,5-diene?
The IUPAC name of 4-ethenyl-4-hydroxysulfanylhepta-2,5-diene (CID 129189341) is 4-ethenyl-4-hydroxysulfanylhepta-2,5-diene.
What is the SMILES notation for 4-ethenyl-4-hydroxysulfanylhepta-2,5-diene?
The canonical SMILES for 4-ethenyl-4-hydroxysulfanylhepta-2,5-diene is C=CC(C=CC)(C=CC)SO.
What is the InChIKey of 4-ethenyl-4-hydroxysulfanylhepta-2,5-diene?
The InChIKey is BVBFXTVDMMXSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-4-7-9(6-3,11-10)8-5-2/h4-8,10H,3H2,1-2H3.
What are the key properties of 4-ethenyl-4-hydroxysulfanylhepta-2,5-diene?
4-ethenyl-4-hydroxysulfanylhepta-2,5-diene has a molecular weight of 170.28 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-4-hydroxysulfanylhepta-2,5-diene is sourced from PubChem (CID 129189341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).