4-sulfanyl-2-(trifluoromethoxy)benzamide

C8H6F3NO2S — CID 170999331

IUPAC4-sulfanyl-2-(trifluoromethoxy)benzamide
SMILESNC(=O)c1ccc(S)cc1OC(F)(F)F
InChIInChI=1S/C8H6F3NO2S/c9-8(10,11)14-6-3-4(15)1-2-5(6)7(12)13/h1-3,15H,(H2,12,13)
InChIKeyITKBNOWFGFTEOG-UHFFFAOYSA-N
MW237.20 g/mol
LogP1.97
Rot. Bonds2

About 4-sulfanyl-2-(trifluoromethoxy)benzamide

4-sulfanyl-2-(trifluoromethoxy)benzamide (PubChem CID 170999331) has the molecular formula C8H6F3NO2S and a molecular weight of 237.20 g/mol. Its IUPAC name is 4-sulfanyl-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name4-sulfanyl-2-(trifluoromethoxy)benzamide
PubChem CID170999331
Molecular FormulaC8H6F3NO2S
Molecular Weight237.20 g/mol
Exact Mass237.01
IUPAC Name4-sulfanyl-2-(trifluoromethoxy)benzamide
SMILESNC(=O)c1ccc(S)cc1OC(F)(F)F
InChIInChI=1S/C8H6F3NO2S/c9-8(10,11)14-6-3-4(15)1-2-5(6)7(12)13/h1-3,15H,(H2,12,13)
InChIKeyITKBNOWFGFTEOG-UHFFFAOYSA-N
XLogP1.97
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate
CID 170999377
2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone
CID 170999416
5-bromo-2-(trifluoromethoxy)benzamide
CID 155804273
3-(trifluoromethoxy)pyridine-4-carboxamide
CID 130088898
2-amino-4-chloro-5-(trifluoromethoxy)benzamide
CID 119015619
4-nitro-3-(trifluoromethoxy)benzenethiol
CID 171028794
5-nitro-2-(trifluoromethoxy)benzamide
CID 131869132
2-amino-5-(trifluoromethoxy)pyridine-4-carboxamide
CID 119006501
2-ethyl-4-(trifluoromethoxy)benzamide
CID 141054178
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
4-(trifluoromethoxy)-3-(trifluoromethyl)benzamide
CID 170999511
2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987

Frequently Asked Questions

What is the IUPAC name of 4-sulfanyl-2-(trifluoromethoxy)benzamide?
The IUPAC name of 4-sulfanyl-2-(trifluoromethoxy)benzamide (CID 170999331) is 4-sulfanyl-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for 4-sulfanyl-2-(trifluoromethoxy)benzamide?
The canonical SMILES for 4-sulfanyl-2-(trifluoromethoxy)benzamide is NC(=O)c1ccc(S)cc1OC(F)(F)F.
What is the InChIKey of 4-sulfanyl-2-(trifluoromethoxy)benzamide?
The InChIKey is ITKBNOWFGFTEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2S/c9-8(10,11)14-6-3-4(15)1-2-5(6)7(12)13/h1-3,15H,(H2,12,13).
What are the key properties of 4-sulfanyl-2-(trifluoromethoxy)benzamide?
4-sulfanyl-2-(trifluoromethoxy)benzamide has a molecular weight of 237.20 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 170999331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).