3-methyl-2-sulfanyl-4-(trifluoromethyl)benzamide

C9H8F3NOS — CID 140610179

IUPAC3-methyl-2-sulfanyl-4-(trifluoromethyl)benzamide
SMILESCc1c(C(F)(F)F)ccc(C(N)=O)c1S
InChIInChI=1S/C9H8F3NOS/c1-4-6(9(10,11)12)3-2-5(7(4)15)8(13)14/h2-3,15H,1H3,(H2,13,14)
InChIKeyFVZBHIZQTQJIHE-UHFFFAOYSA-N
MW235.23 g/mol
LogP2.40
Rot. Bonds1

About 3-methyl-2-sulfanyl-4-(trifluoromethyl)benzamide

3-methyl-2-sulfanyl-4-(trifluoromethyl)benzamide (PubChem CID 140610179) has the molecular formula C9H8F3NOS and a molecular weight of 235.23 g/mol. Its IUPAC name is 3-methyl-2-sulfanyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-methyl-2-sulfanyl-4-(trifluoromethyl)benzamide
PubChem CID140610179
Molecular FormulaC9H8F3NOS
Molecular Weight235.23 g/mol
Exact Mass235.03
IUPAC Name3-methyl-2-sulfanyl-4-(trifluoromethyl)benzamide
SMILESCc1c(C(F)(F)F)ccc(C(N)=O)c1S
InChIInChI=1S/C9H8F3NOS/c1-4-6(9(10,11)12)3-2-5(7(4)15)8(13)14/h2-3,15H,1H3,(H2,13,14)
InChIKeyFVZBHIZQTQJIHE-UHFFFAOYSA-N
XLogP2.40
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-sulfanyl-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-methyl-2-sulfanyl-4-(trifluoromethyl)benzamide (CID 140610179) is 3-methyl-2-sulfanyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-methyl-2-sulfanyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-methyl-2-sulfanyl-4-(trifluoromethyl)benzamide is Cc1c(C(F)(F)F)ccc(C(N)=O)c1S.
What is the InChIKey of 3-methyl-2-sulfanyl-4-(trifluoromethyl)benzamide?
The InChIKey is FVZBHIZQTQJIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NOS/c1-4-6(9(10,11)12)3-2-5(7(4)15)8(13)14/h2-3,15H,1H3,(H2,13,14).
What are the key properties of 3-methyl-2-sulfanyl-4-(trifluoromethyl)benzamide?
3-methyl-2-sulfanyl-4-(trifluoromethyl)benzamide has a molecular weight of 235.23 g/mol, XLogP of 2.40, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfanyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 140610179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).