2-(4-methylsulfonylphenyl)ethanethioamide

C9H11NO2S2 — CID 83969581

IUPAC2-(4-methylsulfonylphenyl)ethanethioamide
SMILESCS(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C9H11NO2S2/c1-14(11,12)8-4-2-7(3-5-8)6-9(10)13/h2-5H,6H2,1H3,(H2,10,13)
InChIKeyVEVPPUGMGGNDPH-UHFFFAOYSA-N
MW229.33 g/mol
LogP0.92
Rot. Bonds3

About 2-(4-methylsulfonylphenyl)ethanethioamide

2-(4-methylsulfonylphenyl)ethanethioamide (PubChem CID 83969581) has the molecular formula C9H11NO2S2 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)ethanethioamide.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)ethanethioamide
PubChem CID83969581
Molecular FormulaC9H11NO2S2
Molecular Weight229.33 g/mol
Exact Mass229.02
IUPAC Name2-(4-methylsulfonylphenyl)ethanethioamide
SMILESCS(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C9H11NO2S2/c1-14(11,12)8-4-2-7(3-5-8)6-9(10)13/h2-5H,6H2,1H3,(H2,10,13)
InChIKeyVEVPPUGMGGNDPH-UHFFFAOYSA-N
XLogP0.92
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[ethyl(methyl)sulfamoyl]phenyl]ethanethioamide
CID 79186028
2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide
CID 79185811
O-[(4-methylsulfonylphenyl)methyl] 2-methylpropanethioate
CID 167106984
2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide
CID 79184815
2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide
CID 79185920
2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide
CID 113485518
2-[4-[[4-(2-amino-2-sulfanylideneethyl)phenyl]methyl]phenyl]ethanethioamide
CID 147499539
2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide
CID 79196538
N-[1-(4-methylsulfonylphenyl)propan-2-ylidene]hydroxylamine
CID 175084201
2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide
CID 79186250
2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide
CID 79185293
2-[4-(3-methylpentan-2-ylsulfamoyl)phenyl]ethanethioamide
CID 79186045

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)ethanethioamide?
The IUPAC name of 2-(4-methylsulfonylphenyl)ethanethioamide (CID 83969581) is 2-(4-methylsulfonylphenyl)ethanethioamide.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)ethanethioamide?
The canonical SMILES for 2-(4-methylsulfonylphenyl)ethanethioamide is CS(=O)(=O)c1ccc(CC(N)=S)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)ethanethioamide?
The InChIKey is VEVPPUGMGGNDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S2/c1-14(11,12)8-4-2-7(3-5-8)6-9(10)13/h2-5H,6H2,1H3,(H2,10,13).
What are the key properties of 2-(4-methylsulfonylphenyl)ethanethioamide?
2-(4-methylsulfonylphenyl)ethanethioamide has a molecular weight of 229.33 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)ethanethioamide is sourced from PubChem (CID 83969581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).