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

C10H14O3S2 — CID 18411961

IUPAC3-(4-methoxyphenyl)sulfonylpropane-1-thiol
SMILESCOc1ccc(S(=O)(=O)CCCS)cc1
InChIInChI=1S/C10H14O3S2/c1-13-9-3-5-10(6-4-9)15(11,12)8-2-7-14/h3-6,14H,2,7-8H2,1H3
InChIKeyJIFLEYNNNKKNOQ-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.79
Rot. Bonds5

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

3-(4-methoxyphenyl)sulfonylpropane-1-thiol (PubChem CID 18411961) has the molecular formula C10H14O3S2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfonylpropane-1-thiol.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfonylpropane-1-thiol
PubChem CID18411961
Molecular FormulaC10H14O3S2
Molecular Weight246.35 g/mol
Exact Mass246.04
IUPAC Name3-(4-methoxyphenyl)sulfonylpropane-1-thiol
SMILESCOc1ccc(S(=O)(=O)CCCS)cc1
InChIInChI=1S/C10H14O3S2/c1-13-9-3-5-10(6-4-9)15(11,12)8-2-7-14/h3-6,14H,2,7-8H2,1H3
InChIKeyJIFLEYNNNKKNOQ-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.79
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-methoxyphenyl)sulfonylpropane-1-thiol?
The IUPAC name of 3-(4-methoxyphenyl)sulfonylpropane-1-thiol (CID 18411961) is 3-(4-methoxyphenyl)sulfonylpropane-1-thiol.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfonylpropane-1-thiol?
The canonical SMILES for 3-(4-methoxyphenyl)sulfonylpropane-1-thiol is COc1ccc(S(=O)(=O)CCCS)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfonylpropane-1-thiol?
The InChIKey is JIFLEYNNNKKNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S2/c1-13-9-3-5-10(6-4-9)15(11,12)8-2-7-14/h3-6,14H,2,7-8H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)sulfonylpropane-1-thiol?
3-(4-methoxyphenyl)sulfonylpropane-1-thiol has a molecular weight of 246.35 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfonylpropane-1-thiol is sourced from PubChem (CID 18411961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).