4-(3-phenylprop-2-enylsulfanyl)benzenethiol

C15H14S2 — CID 123203009

IUPAC4-(3-phenylprop-2-enylsulfanyl)benzenethiol
SMILESSc1ccc(SCC=Cc2ccccc2)cc1
InChIInChI=1S/C15H14S2/c16-14-8-10-15(11-9-14)17-12-4-7-13-5-2-1-3-6-13/h1-11,16H,12H2
InChIKeyTWAGEVQMUACECQ-UHFFFAOYSA-N
MW258.41 g/mol
LogP4.78
Rot. Bonds4

About 4-(3-phenylprop-2-enylsulfanyl)benzenethiol

4-(3-phenylprop-2-enylsulfanyl)benzenethiol (PubChem CID 123203009) has the molecular formula C15H14S2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 4-(3-phenylprop-2-enylsulfanyl)benzenethiol.

Molecular Properties

Compound Name4-(3-phenylprop-2-enylsulfanyl)benzenethiol
PubChem CID123203009
Molecular FormulaC15H14S2
Molecular Weight258.41 g/mol
Exact Mass258.05
IUPAC Name4-(3-phenylprop-2-enylsulfanyl)benzenethiol
SMILESSc1ccc(SCC=Cc2ccccc2)cc1
InChIInChI=1S/C15H14S2/c16-14-8-10-15(11-9-14)17-12-4-7-13-5-2-1-3-6-13/h1-11,16H,12H2
InChIKeyTWAGEVQMUACECQ-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-phenylprop-2-enylsulfanyl)benzenethiol 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-(3-phenylprop-2-enylsulfanyl)benzenethiol?
The IUPAC name of 4-(3-phenylprop-2-enylsulfanyl)benzenethiol (CID 123203009) is 4-(3-phenylprop-2-enylsulfanyl)benzenethiol.
What is the SMILES notation for 4-(3-phenylprop-2-enylsulfanyl)benzenethiol?
The canonical SMILES for 4-(3-phenylprop-2-enylsulfanyl)benzenethiol is Sc1ccc(SCC=Cc2ccccc2)cc1.
What is the InChIKey of 4-(3-phenylprop-2-enylsulfanyl)benzenethiol?
The InChIKey is TWAGEVQMUACECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14S2/c16-14-8-10-15(11-9-14)17-12-4-7-13-5-2-1-3-6-13/h1-11,16H,12H2.
What are the key properties of 4-(3-phenylprop-2-enylsulfanyl)benzenethiol?
4-(3-phenylprop-2-enylsulfanyl)benzenethiol has a molecular weight of 258.41 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylprop-2-enylsulfanyl)benzenethiol is sourced from PubChem (CID 123203009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).