4-sulfanyl-N-(trifluoromethyl)benzamide

C8H6F3NOS — CID 20528548

IUPAC4-sulfanyl-N-(trifluoromethyl)benzamide
SMILESO=C(NC(F)(F)F)c1ccc(S)cc1
InChIInChI=1S/C8H6F3NOS/c9-8(10,11)12-7(13)5-1-3-6(14)4-2-5/h1-4,14H,(H,12,13)
InChIKeyVADAWGXZDOGZKW-UHFFFAOYSA-N
MW221.20 g/mol
LogP2.22
Rot. Bonds1

About 4-sulfanyl-N-(trifluoromethyl)benzamide

4-sulfanyl-N-(trifluoromethyl)benzamide (PubChem CID 20528548) has the molecular formula C8H6F3NOS and a molecular weight of 221.20 g/mol. Its IUPAC name is 4-sulfanyl-N-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-sulfanyl-N-(trifluoromethyl)benzamide
PubChem CID20528548
Molecular FormulaC8H6F3NOS
Molecular Weight221.20 g/mol
Exact Mass221.01
IUPAC Name4-sulfanyl-N-(trifluoromethyl)benzamide
SMILESO=C(NC(F)(F)F)c1ccc(S)cc1
InChIInChI=1S/C8H6F3NOS/c9-8(10,11)12-7(13)5-1-3-6(14)4-2-5/h1-4,14H,(H,12,13)
InChIKeyVADAWGXZDOGZKW-UHFFFAOYSA-N
XLogP2.22
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-2-methyl-4-oxobutan-2-yl)-4-sulfanylbenzamide
CID 106098592
4-sulfanyl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 107020507
4-sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 107020234
4-sulfanyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 107020049
4-sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 162582853
N-[3-chloro-5-(trifluoromethyl)phenyl]-4-sulfanylbenzamide
CID 107036187
1-methyl-N-(trifluoromethyl)pyrazole-4-carboxamide
CID 91041717
N-(trifluoromethylcarbamoyl)benzamide
CID 154349389
N-[(3-fluorophenyl)methyl]-4-sulfanylbenzamide
CID 107022080
N-cyclopentyl-4-sulfanylbenzamide
CID 71194494
N-[2-(methylsulfamoyl)ethyl]-4-sulfanylbenzamide
CID 114175650
N-(2-iodophenyl)-4-sulfanylbenzamide
CID 107022140

Frequently Asked Questions

What is the IUPAC name of 4-sulfanyl-N-(trifluoromethyl)benzamide?
The IUPAC name of 4-sulfanyl-N-(trifluoromethyl)benzamide (CID 20528548) is 4-sulfanyl-N-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-sulfanyl-N-(trifluoromethyl)benzamide?
The canonical SMILES for 4-sulfanyl-N-(trifluoromethyl)benzamide is O=C(NC(F)(F)F)c1ccc(S)cc1.
What is the InChIKey of 4-sulfanyl-N-(trifluoromethyl)benzamide?
The InChIKey is VADAWGXZDOGZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NOS/c9-8(10,11)12-7(13)5-1-3-6(14)4-2-5/h1-4,14H,(H,12,13).
What are the key properties of 4-sulfanyl-N-(trifluoromethyl)benzamide?
4-sulfanyl-N-(trifluoromethyl)benzamide has a molecular weight of 221.20 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-N-(trifluoromethyl)benzamide is sourced from PubChem (CID 20528548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).