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

C10H12O2S2 — CID 169455384

IUPAC3-(3-methylsulfonylphenyl)prop-2-ene-1-thiol
SMILESCS(=O)(=O)c1cccc(C=CCS)c1
InChIInChI=1S/C10H12O2S2/c1-14(11,12)10-6-2-4-9(8-10)5-3-7-13/h2-6,8,13H,7H2,1H3
InChIKeyDOPCFHYIHKPRTB-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.03
Rot. Bonds3

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

3-(3-methylsulfonylphenyl)prop-2-ene-1-thiol (PubChem CID 169455384) has the molecular formula C10H12O2S2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-(3-methylsulfonylphenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(3-methylsulfonylphenyl)prop-2-ene-1-thiol
PubChem CID169455384
Molecular FormulaC10H12O2S2
Molecular Weight228.34 g/mol
Exact Mass228.03
IUPAC Name3-(3-methylsulfonylphenyl)prop-2-ene-1-thiol
SMILESCS(=O)(=O)c1cccc(C=CCS)c1
InChIInChI=1S/C10H12O2S2/c1-14(11,12)10-6-2-4-9(8-10)5-3-7-13/h2-6,8,13H,7H2,1H3
InChIKeyDOPCFHYIHKPRTB-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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Related Compounds

4-(3-methylsulfonylphenyl)but-3-ene-1-thiol
CID 170478553
4-(3-methylsulfonylphenyl)but-3-enal
CID 170482085
3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol
CID 169455982
N-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide
CID 169465681
N-[(E)-2-(3-methylsulfonylphenyl)ethenyl]sulfonylacetamide
CID 21406576
4-(3-propan-2-ylsulfonylphenyl)but-3-enal
CID 170482671
ethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate
CID 139784414
1-(bromomethyl)-3-methylsulfonylbenzene
CID 22456694
3-(2-methylsulfonylphenyl)prop-2-ene-1-thiol
CID 169455405
3-(4-methylsulfonylphenyl)prop-2-en-1-ol
CID 71340386
4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid
CID 170484361
3-(3-methylsulfonylphenyl)prop-2-yne-1-thiol
CID 169486779

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylphenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(3-methylsulfonylphenyl)prop-2-ene-1-thiol (CID 169455384) is 3-(3-methylsulfonylphenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(3-methylsulfonylphenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(3-methylsulfonylphenyl)prop-2-ene-1-thiol is CS(=O)(=O)c1cccc(C=CCS)c1.
What is the InChIKey of 3-(3-methylsulfonylphenyl)prop-2-ene-1-thiol?
The InChIKey is DOPCFHYIHKPRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S2/c1-14(11,12)10-6-2-4-9(8-10)5-3-7-13/h2-6,8,13H,7H2,1H3.
What are the key properties of 3-(3-methylsulfonylphenyl)prop-2-ene-1-thiol?
3-(3-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-(3-methylsulfonylphenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169455384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).