1,3-bis(phenylsulfanyl)propane-1,2-diol

C15H16O2S2 — CID 66841427

IUPAC1,3-bis(phenylsulfanyl)propane-1,2-diol
SMILESOC(CSc1ccccc1)C(O)Sc1ccccc1
InChIInChI=1S/C15H16O2S2/c16-14(11-18-12-7-3-1-4-8-12)15(17)19-13-9-5-2-6-10-13/h1-10,14-17H,11H2
InChIKeyJXBPFUOVTRNLMU-UHFFFAOYSA-N
MW292.43 g/mol
LogP3.25
Rot. Bonds6

About 1,3-bis(phenylsulfanyl)propane-1,2-diol

1,3-bis(phenylsulfanyl)propane-1,2-diol (PubChem CID 66841427) has the molecular formula C15H16O2S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 1,3-bis(phenylsulfanyl)propane-1,2-diol.

Molecular Properties

Compound Name1,3-bis(phenylsulfanyl)propane-1,2-diol
PubChem CID66841427
Molecular FormulaC15H16O2S2
Molecular Weight292.43 g/mol
Exact Mass292.06
IUPAC Name1,3-bis(phenylsulfanyl)propane-1,2-diol
SMILESOC(CSc1ccccc1)C(O)Sc1ccccc1
InChIInChI=1S/C15H16O2S2/c16-14(11-18-12-7-3-1-4-8-12)15(17)19-13-9-5-2-6-10-13/h1-10,14-17H,11H2
InChIKeyJXBPFUOVTRNLMU-UHFFFAOYSA-N
XLogP3.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,3-bis(phenylsulfanyl)propane-1,2-diol 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 1,3-bis(phenylsulfanyl)propane-1,2-diol?
The IUPAC name of 1,3-bis(phenylsulfanyl)propane-1,2-diol (CID 66841427) is 1,3-bis(phenylsulfanyl)propane-1,2-diol.
What is the SMILES notation for 1,3-bis(phenylsulfanyl)propane-1,2-diol?
The canonical SMILES for 1,3-bis(phenylsulfanyl)propane-1,2-diol is OC(CSc1ccccc1)C(O)Sc1ccccc1.
What is the InChIKey of 1,3-bis(phenylsulfanyl)propane-1,2-diol?
The InChIKey is JXBPFUOVTRNLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2S2/c16-14(11-18-12-7-3-1-4-8-12)15(17)19-13-9-5-2-6-10-13/h1-10,14-17H,11H2.
What are the key properties of 1,3-bis(phenylsulfanyl)propane-1,2-diol?
1,3-bis(phenylsulfanyl)propane-1,2-diol has a molecular weight of 292.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(phenylsulfanyl)propane-1,2-diol is sourced from PubChem (CID 66841427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).