3-(2-methylsulfonylphenyl)prop-2-ene-1-thiol

C10H12O2S2 — CID 169455405

IUPAC3-(2-methylsulfonylphenyl)prop-2-ene-1-thiol
SMILESCS(=O)(=O)c1ccccc1C=CCS
InChIInChI=1S/C10H12O2S2/c1-14(11,12)10-7-3-2-5-9(10)6-4-8-13/h2-7,13H,8H2,1H3
InChIKeyFHNCSEIUWQPQHR-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.03
Rot. Bonds3

About 3-(2-methylsulfonylphenyl)prop-2-ene-1-thiol

3-(2-methylsulfonylphenyl)prop-2-ene-1-thiol (PubChem CID 169455405) has the molecular formula C10H12O2S2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-(2-methylsulfonylphenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(2-methylsulfonylphenyl)prop-2-ene-1-thiol
PubChem CID169455405
Molecular FormulaC10H12O2S2
Molecular Weight228.34 g/mol
Exact Mass228.03
IUPAC Name3-(2-methylsulfonylphenyl)prop-2-ene-1-thiol
SMILESCS(=O)(=O)c1ccccc1C=CCS
InChIInChI=1S/C10H12O2S2/c1-14(11,12)10-7-3-2-5-9(10)6-4-8-13/h2-7,13H,8H2,1H3
InChIKeyFHNCSEIUWQPQHR-UHFFFAOYSA-N
XLogP2.03
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-methylsulfonylphenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(2-methylsulfonylphenyl)prop-2-ene-1-thiol (CID 169455405) is 3-(2-methylsulfonylphenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(2-methylsulfonylphenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(2-methylsulfonylphenyl)prop-2-ene-1-thiol is CS(=O)(=O)c1ccccc1C=CCS.
What is the InChIKey of 3-(2-methylsulfonylphenyl)prop-2-ene-1-thiol?
The InChIKey is FHNCSEIUWQPQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S2/c1-14(11,12)10-7-3-2-5-9(10)6-4-8-13/h2-7,13H,8H2,1H3.
What are the key properties of 3-(2-methylsulfonylphenyl)prop-2-ene-1-thiol?
3-(2-methylsulfonylphenyl)prop-2-ene-1-thiol has a molecular weight of 228.34 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylphenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169455405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).