2-benzylsulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

C12H13F3N2O2S — CID 8621082

IUPAC2-benzylsulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESO=C(CSCc1ccccc1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C12H13F3N2O2S/c13-12(14,15)8-16-11(19)17-10(18)7-20-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,16,17,18,19)
InChIKeyYSSPERARBPRZCS-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.31
Rot. Bonds5

About 2-benzylsulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

2-benzylsulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 8621082) has the molecular formula C12H13F3N2O2S and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID8621082
Molecular FormulaC12H13F3N2O2S
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC Name2-benzylsulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESO=C(CSCc1ccccc1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C12H13F3N2O2S/c13-12(14,15)8-16-11(19)17-10(18)7-20-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,16,17,18,19)
InChIKeyYSSPERARBPRZCS-UHFFFAOYSA-N
XLogP2.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-benzylsulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 8621082) is 2-benzylsulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is O=C(CSCc1ccccc1)NC(=O)NCC(F)(F)F.
What is the InChIKey of 2-benzylsulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is YSSPERARBPRZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2S/c13-12(14,15)8-16-11(19)17-10(18)7-20-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,16,17,18,19).
What are the key properties of 2-benzylsulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-benzylsulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 306.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 8621082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).