3-(4-ethenylphenyl)propane-1-thiol

C11H14S — CID 59552728

IUPAC3-(4-ethenylphenyl)propane-1-thiol
SMILESC=Cc1ccc(CCCS)cc1
InChIInChI=1S/C11H14S/c1-2-10-5-7-11(8-6-10)4-3-9-12/h2,5-8,12H,1,3-4,9H2
InChIKeyWRPBTEVFIPDEHS-UHFFFAOYSA-N
MW178.30 g/mol
LogP3.19
Rot. Bonds4

About 3-(4-ethenylphenyl)propane-1-thiol

3-(4-ethenylphenyl)propane-1-thiol (PubChem CID 59552728) has the molecular formula C11H14S and a molecular weight of 178.30 g/mol. Its IUPAC name is 3-(4-ethenylphenyl)propane-1-thiol.

Molecular Properties

Compound Name3-(4-ethenylphenyl)propane-1-thiol
PubChem CID59552728
Molecular FormulaC11H14S
Molecular Weight178.30 g/mol
Exact Mass178.08
IUPAC Name3-(4-ethenylphenyl)propane-1-thiol
SMILESC=Cc1ccc(CCCS)cc1
InChIInChI=1S/C11H14S/c1-2-10-5-7-11(8-6-10)4-3-9-12/h2,5-8,12H,1,3-4,9H2
InChIKeyWRPBTEVFIPDEHS-UHFFFAOYSA-N
XLogP3.19
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethenylphenyl)propane-1-thiol?
The IUPAC name of 3-(4-ethenylphenyl)propane-1-thiol (CID 59552728) is 3-(4-ethenylphenyl)propane-1-thiol.
What is the SMILES notation for 3-(4-ethenylphenyl)propane-1-thiol?
The canonical SMILES for 3-(4-ethenylphenyl)propane-1-thiol is C=Cc1ccc(CCCS)cc1.
What is the InChIKey of 3-(4-ethenylphenyl)propane-1-thiol?
The InChIKey is WRPBTEVFIPDEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S/c1-2-10-5-7-11(8-6-10)4-3-9-12/h2,5-8,12H,1,3-4,9H2.
What are the key properties of 3-(4-ethenylphenyl)propane-1-thiol?
3-(4-ethenylphenyl)propane-1-thiol has a molecular weight of 178.30 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethenylphenyl)propane-1-thiol is sourced from PubChem (CID 59552728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).