2-[4-(trifluoromethyl)phenyl]sulfonylethanethioamide

C9H8F3NO2S2 — CID 2744227

IUPAC2-[4-(trifluoromethyl)phenyl]sulfonylethanethioamide
SMILESNC(=S)CS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO2S2/c10-9(11,12)6-1-3-7(4-2-6)17(14,15)5-8(13)16/h1-4H,5H2,(H2,13,16)
InChIKeyQLZWOMZLTKOQLK-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.77
Rot. Bonds3

About 2-[4-(trifluoromethyl)phenyl]sulfonylethanethioamide

2-[4-(trifluoromethyl)phenyl]sulfonylethanethioamide (PubChem CID 2744227) has the molecular formula C9H8F3NO2S2 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]sulfonylethanethioamide.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]sulfonylethanethioamide
PubChem CID2744227
Molecular FormulaC9H8F3NO2S2
Molecular Weight283.30 g/mol
Exact Mass282.99
IUPAC Name2-[4-(trifluoromethyl)phenyl]sulfonylethanethioamide
SMILESNC(=S)CS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO2S2/c10-9(11,12)6-1-3-7(4-2-6)17(14,15)5-8(13)16/h1-4H,5H2,(H2,13,16)
InChIKeyQLZWOMZLTKOQLK-UHFFFAOYSA-N
XLogP1.77
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.77
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 2-[4-(trifluoromethyl)phenyl]sulfonylethanethioamide?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]sulfonylethanethioamide (CID 2744227) is 2-[4-(trifluoromethyl)phenyl]sulfonylethanethioamide.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]sulfonylethanethioamide?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]sulfonylethanethioamide is NC(=S)CS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]sulfonylethanethioamide?
The InChIKey is QLZWOMZLTKOQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2S2/c10-9(11,12)6-1-3-7(4-2-6)17(14,15)5-8(13)16/h1-4H,5H2,(H2,13,16).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]sulfonylethanethioamide?
2-[4-(trifluoromethyl)phenyl]sulfonylethanethioamide has a molecular weight of 283.30 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]sulfonylethanethioamide is sourced from PubChem (CID 2744227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).