3-(3-butyl-5-phenyloxolan-2-yl)sulfanylpropane-1-thiol

C17H26OS2 — CID 563308

IUPAC3-(3-butyl-5-phenyloxolan-2-yl)sulfanylpropane-1-thiol
SMILESCCCCC1CC(c2ccccc2)OC1SCCCS
InChIInChI=1S/C17H26OS2/c1-2-3-8-15-13-16(14-9-5-4-6-10-14)18-17(15)20-12-7-11-19/h4-6,9-10,15-17,19H,2-3,7-8,11-13H2,1H3
InChIKeyJVSZJOVFLHRENH-UHFFFAOYSA-N
MW310.53 g/mol
LogP5.33
Rot. Bonds8

About 3-(3-butyl-5-phenyloxolan-2-yl)sulfanylpropane-1-thiol

3-(3-butyl-5-phenyloxolan-2-yl)sulfanylpropane-1-thiol (PubChem CID 563308) has the molecular formula C17H26OS2 and a molecular weight of 310.53 g/mol. Its IUPAC name is 3-(3-butyl-5-phenyloxolan-2-yl)sulfanylpropane-1-thiol.

Molecular Properties

Compound Name3-(3-butyl-5-phenyloxolan-2-yl)sulfanylpropane-1-thiol
PubChem CID563308
Molecular FormulaC17H26OS2
Molecular Weight310.53 g/mol
Exact Mass310.14
IUPAC Name3-(3-butyl-5-phenyloxolan-2-yl)sulfanylpropane-1-thiol
SMILESCCCCC1CC(c2ccccc2)OC1SCCCS
InChIInChI=1S/C17H26OS2/c1-2-3-8-15-13-16(14-9-5-4-6-10-14)18-17(15)20-12-7-11-19/h4-6,9-10,15-17,19H,2-3,7-8,11-13H2,1H3
InChIKeyJVSZJOVFLHRENH-UHFFFAOYSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-butyl-5-phenyloxolan-2-yl)sulfanylpropane-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-(3-butyl-5-phenyloxolan-2-yl)sulfanylpropane-1-thiol?
The IUPAC name of 3-(3-butyl-5-phenyloxolan-2-yl)sulfanylpropane-1-thiol (CID 563308) is 3-(3-butyl-5-phenyloxolan-2-yl)sulfanylpropane-1-thiol.
What is the SMILES notation for 3-(3-butyl-5-phenyloxolan-2-yl)sulfanylpropane-1-thiol?
The canonical SMILES for 3-(3-butyl-5-phenyloxolan-2-yl)sulfanylpropane-1-thiol is CCCCC1CC(c2ccccc2)OC1SCCCS.
What is the InChIKey of 3-(3-butyl-5-phenyloxolan-2-yl)sulfanylpropane-1-thiol?
The InChIKey is JVSZJOVFLHRENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26OS2/c1-2-3-8-15-13-16(14-9-5-4-6-10-14)18-17(15)20-12-7-11-19/h4-6,9-10,15-17,19H,2-3,7-8,11-13H2,1H3.
What are the key properties of 3-(3-butyl-5-phenyloxolan-2-yl)sulfanylpropane-1-thiol?
3-(3-butyl-5-phenyloxolan-2-yl)sulfanylpropane-1-thiol has a molecular weight of 310.53 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butyl-5-phenyloxolan-2-yl)sulfanylpropane-1-thiol is sourced from PubChem (CID 563308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).