2-sulfanyl-4,6-bis(trifluoromethyl)benzamide

C9H5F6NOS — CID 151246069

IUPAC2-sulfanyl-4,6-bis(trifluoromethyl)benzamide
SMILESNC(=O)c1c(S)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H5F6NOS/c10-8(11,12)3-1-4(9(13,14)15)6(7(16)17)5(18)2-3/h1-2,18H,(H2,16,17)
InChIKeyNRIJABJNDLRLTH-UHFFFAOYSA-N
MW289.20 g/mol
LogP3.11
Rot. Bonds1

About 2-sulfanyl-4,6-bis(trifluoromethyl)benzamide

2-sulfanyl-4,6-bis(trifluoromethyl)benzamide (PubChem CID 151246069) has the molecular formula C9H5F6NOS and a molecular weight of 289.20 g/mol. Its IUPAC name is 2-sulfanyl-4,6-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-sulfanyl-4,6-bis(trifluoromethyl)benzamide
PubChem CID151246069
Molecular FormulaC9H5F6NOS
Molecular Weight289.20 g/mol
Exact Mass289.00
IUPAC Name2-sulfanyl-4,6-bis(trifluoromethyl)benzamide
SMILESNC(=O)c1c(S)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H5F6NOS/c10-8(11,12)3-1-4(9(13,14)15)6(7(16)17)5(18)2-3/h1-2,18H,(H2,16,17)
InChIKeyNRIJABJNDLRLTH-UHFFFAOYSA-N
XLogP3.11
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 53.11
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 2-sulfanyl-4,6-bis(trifluoromethyl)benzamide?
The IUPAC name of 2-sulfanyl-4,6-bis(trifluoromethyl)benzamide (CID 151246069) is 2-sulfanyl-4,6-bis(trifluoromethyl)benzamide.
What is the SMILES notation for 2-sulfanyl-4,6-bis(trifluoromethyl)benzamide?
The canonical SMILES for 2-sulfanyl-4,6-bis(trifluoromethyl)benzamide is NC(=O)c1c(S)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-sulfanyl-4,6-bis(trifluoromethyl)benzamide?
The InChIKey is NRIJABJNDLRLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6NOS/c10-8(11,12)3-1-4(9(13,14)15)6(7(16)17)5(18)2-3/h1-2,18H,(H2,16,17).
What are the key properties of 2-sulfanyl-4,6-bis(trifluoromethyl)benzamide?
2-sulfanyl-4,6-bis(trifluoromethyl)benzamide has a molecular weight of 289.20 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-4,6-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 151246069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).