2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanethioamide

C10H10F3NO2S2 — CID 2777473

IUPAC2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanethioamide
SMILESNC(=S)CS(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO2S2/c11-10(12,13)8-3-1-2-7(4-8)5-18(15,16)6-9(14)17/h1-4H,5-6H2,(H2,14,17)
InChIKeyMUDDTUQATCGWDY-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.91
Rot. Bonds4

About 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanethioamide

2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanethioamide (PubChem CID 2777473) has the molecular formula C10H10F3NO2S2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanethioamide.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanethioamide
PubChem CID2777473
Molecular FormulaC10H10F3NO2S2
Molecular Weight297.32 g/mol
Exact Mass297.01
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanethioamide
SMILESNC(=S)CS(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO2S2/c11-10(12,13)8-3-1-2-7(4-8)5-18(15,16)6-9(14)17/h1-4H,5-6H2,(H2,14,17)
InChIKeyMUDDTUQATCGWDY-UHFFFAOYSA-N
XLogP1.91
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.91
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-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanethioamide?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanethioamide (CID 2777473) is 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanethioamide.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanethioamide?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanethioamide is NC(=S)CS(=O)(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanethioamide?
The InChIKey is MUDDTUQATCGWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2S2/c11-10(12,13)8-3-1-2-7(4-8)5-18(15,16)6-9(14)17/h1-4H,5-6H2,(H2,14,17).
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanethioamide?
2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanethioamide has a molecular weight of 297.32 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanethioamide is sourced from PubChem (CID 2777473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).