3-methylsulfonyl-5-(trifluoromethyl)benzenecarbothioamide

C9H8F3NO2S2 — CID 86672066

IUPAC3-methylsulfonyl-5-(trifluoromethyl)benzenecarbothioamide
SMILESCS(=O)(=O)c1cc(C(N)=S)cc(C(F)(F)F)c1
InChIInChI=1S/C9H8F3NO2S2/c1-17(14,15)7-3-5(8(13)16)2-6(4-7)9(10,11)12/h2-4H,1H3,(H2,13,16)
InChIKeyCPGKLRPXPJGANO-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.74
Rot. Bonds2

About 3-methylsulfonyl-5-(trifluoromethyl)benzenecarbothioamide

3-methylsulfonyl-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 86672066) has the molecular formula C9H8F3NO2S2 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-methylsulfonyl-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-methylsulfonyl-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID86672066
Molecular FormulaC9H8F3NO2S2
Molecular Weight283.30 g/mol
Exact Mass282.99
IUPAC Name3-methylsulfonyl-5-(trifluoromethyl)benzenecarbothioamide
SMILESCS(=O)(=O)c1cc(C(N)=S)cc(C(F)(F)F)c1
InChIInChI=1S/C9H8F3NO2S2/c1-17(14,15)7-3-5(8(13)16)2-6(4-7)9(10,11)12/h2-4H,1H3,(H2,13,16)
InChIKeyCPGKLRPXPJGANO-UHFFFAOYSA-N
XLogP1.74
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.74
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 3-methylsulfonyl-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 3-methylsulfonyl-5-(trifluoromethyl)benzenecarbothioamide (CID 86672066) is 3-methylsulfonyl-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 3-methylsulfonyl-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 3-methylsulfonyl-5-(trifluoromethyl)benzenecarbothioamide is CS(=O)(=O)c1cc(C(N)=S)cc(C(F)(F)F)c1.
What is the InChIKey of 3-methylsulfonyl-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is CPGKLRPXPJGANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2S2/c1-17(14,15)7-3-5(8(13)16)2-6(4-7)9(10,11)12/h2-4H,1H3,(H2,13,16).
What are the key properties of 3-methylsulfonyl-5-(trifluoromethyl)benzenecarbothioamide?
3-methylsulfonyl-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 283.30 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 86672066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).