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

C15H16O3S2 — CID 10267279

IUPAC3-(4-phenoxyphenyl)sulfonylpropane-1-thiol
SMILESO=S(=O)(CCCS)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C15H16O3S2/c16-20(17,12-4-11-19)15-9-7-14(8-10-15)18-13-5-2-1-3-6-13/h1-3,5-10,19H,4,11-12H2
InChIKeyCTVWOVYWOFCAMW-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.57
Rot. Bonds6

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

3-(4-phenoxyphenyl)sulfonylpropane-1-thiol (PubChem CID 10267279) has the molecular formula C15H16O3S2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)sulfonylpropane-1-thiol.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)sulfonylpropane-1-thiol
PubChem CID10267279
Molecular FormulaC15H16O3S2
Molecular Weight308.42 g/mol
Exact Mass308.05
IUPAC Name3-(4-phenoxyphenyl)sulfonylpropane-1-thiol
SMILESO=S(=O)(CCCS)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C15H16O3S2/c16-20(17,12-4-11-19)15-9-7-14(8-10-15)18-13-5-2-1-3-6-13/h1-3,5-10,19H,4,11-12H2
InChIKeyCTVWOVYWOFCAMW-UHFFFAOYSA-N
XLogP3.57
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenoxyphenyl)sulfonylpropane-1-thiol?
The IUPAC name of 3-(4-phenoxyphenyl)sulfonylpropane-1-thiol (CID 10267279) is 3-(4-phenoxyphenyl)sulfonylpropane-1-thiol.
What is the SMILES notation for 3-(4-phenoxyphenyl)sulfonylpropane-1-thiol?
The canonical SMILES for 3-(4-phenoxyphenyl)sulfonylpropane-1-thiol is O=S(=O)(CCCS)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-(4-phenoxyphenyl)sulfonylpropane-1-thiol?
The InChIKey is CTVWOVYWOFCAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S2/c16-20(17,12-4-11-19)15-9-7-14(8-10-15)18-13-5-2-1-3-6-13/h1-3,5-10,19H,4,11-12H2.
What are the key properties of 3-(4-phenoxyphenyl)sulfonylpropane-1-thiol?
3-(4-phenoxyphenyl)sulfonylpropane-1-thiol has a molecular weight of 308.42 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)sulfonylpropane-1-thiol is sourced from PubChem (CID 10267279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).