3-(4-phenylsulfanylphenyl)sulfonylpropane-1-thiol

C15H16O2S3 — CID 15516783

IUPAC3-(4-phenylsulfanylphenyl)sulfonylpropane-1-thiol
SMILESO=S(=O)(CCCS)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C15H16O2S3/c16-20(17,12-4-11-18)15-9-7-14(8-10-15)19-13-5-2-1-3-6-13/h1-3,5-10,18H,4,11-12H2
InChIKeyUGLOKYALFGIDPP-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.93
Rot. Bonds6

About 3-(4-phenylsulfanylphenyl)sulfonylpropane-1-thiol

3-(4-phenylsulfanylphenyl)sulfonylpropane-1-thiol (PubChem CID 15516783) has the molecular formula C15H16O2S3 and a molecular weight of 324.49 g/mol. Its IUPAC name is 3-(4-phenylsulfanylphenyl)sulfonylpropane-1-thiol.

Molecular Properties

Compound Name3-(4-phenylsulfanylphenyl)sulfonylpropane-1-thiol
PubChem CID15516783
Molecular FormulaC15H16O2S3
Molecular Weight324.49 g/mol
Exact Mass324.03
IUPAC Name3-(4-phenylsulfanylphenyl)sulfonylpropane-1-thiol
SMILESO=S(=O)(CCCS)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C15H16O2S3/c16-20(17,12-4-11-18)15-9-7-14(8-10-15)19-13-5-2-1-3-6-13/h1-3,5-10,18H,4,11-12H2
InChIKeyUGLOKYALFGIDPP-UHFFFAOYSA-N
XLogP3.93
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-phenylsulfanylphenyl)sulfonylpropane-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 3-(4-phenylsulfanylphenyl)sulfonylpropane-1-thiol?
The IUPAC name of 3-(4-phenylsulfanylphenyl)sulfonylpropane-1-thiol (CID 15516783) is 3-(4-phenylsulfanylphenyl)sulfonylpropane-1-thiol.
What is the SMILES notation for 3-(4-phenylsulfanylphenyl)sulfonylpropane-1-thiol?
The canonical SMILES for 3-(4-phenylsulfanylphenyl)sulfonylpropane-1-thiol is O=S(=O)(CCCS)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 3-(4-phenylsulfanylphenyl)sulfonylpropane-1-thiol?
The InChIKey is UGLOKYALFGIDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2S3/c16-20(17,12-4-11-18)15-9-7-14(8-10-15)19-13-5-2-1-3-6-13/h1-3,5-10,18H,4,11-12H2.
What are the key properties of 3-(4-phenylsulfanylphenyl)sulfonylpropane-1-thiol?
3-(4-phenylsulfanylphenyl)sulfonylpropane-1-thiol has a molecular weight of 324.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylsulfanylphenyl)sulfonylpropane-1-thiol is sourced from PubChem (CID 15516783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).