4-methylsulfonylbenzenecarbothioamide

C8H9NO2S2 — CID 3003267

IUPAC4-methylsulfonylbenzenecarbothioamide
SMILESCS(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C8H9NO2S2/c1-13(10,11)7-4-2-6(3-5-7)8(9)12/h2-5H,1H3,(H2,9,12)
InChIKeyGLMBGLFCFNSJIM-UHFFFAOYSA-N
MW215.30 g/mol
LogP0.72
Rot. Bonds2

About 4-methylsulfonylbenzenecarbothioamide

4-methylsulfonylbenzenecarbothioamide (PubChem CID 3003267) has the molecular formula C8H9NO2S2 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-methylsulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name4-methylsulfonylbenzenecarbothioamide
PubChem CID3003267
Molecular FormulaC8H9NO2S2
Molecular Weight215.30 g/mol
Exact Mass215.01
IUPAC Name4-methylsulfonylbenzenecarbothioamide
SMILESCS(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C8H9NO2S2/c1-13(10,11)7-4-2-6(3-5-7)8(9)12/h2-5H,1H3,(H2,9,12)
InChIKeyGLMBGLFCFNSJIM-UHFFFAOYSA-N
XLogP0.72
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonylbenzenecarbothioamide?
The IUPAC name of 4-methylsulfonylbenzenecarbothioamide (CID 3003267) is 4-methylsulfonylbenzenecarbothioamide.
What is the SMILES notation for 4-methylsulfonylbenzenecarbothioamide?
The canonical SMILES for 4-methylsulfonylbenzenecarbothioamide is CS(=O)(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-methylsulfonylbenzenecarbothioamide?
The InChIKey is GLMBGLFCFNSJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S2/c1-13(10,11)7-4-2-6(3-5-7)8(9)12/h2-5H,1H3,(H2,9,12).
What are the key properties of 4-methylsulfonylbenzenecarbothioamide?
4-methylsulfonylbenzenecarbothioamide has a molecular weight of 215.30 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylbenzenecarbothioamide is sourced from PubChem (CID 3003267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).