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

C11H12F3NOS — CID 78760684

IUPAC2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSCc1ccccc1)NCC(F)(F)F
InChIInChI=1S/C11H12F3NOS/c12-11(13,14)8-15-10(16)7-17-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
InChIKeyCJOQVNVIDWHKAG-UHFFFAOYSA-N
MW263.28 g/mol
LogP2.60
Rot. Bonds5

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

2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 78760684) has the molecular formula C11H12F3NOS and a molecular weight of 263.28 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID78760684
Molecular FormulaC11H12F3NOS
Molecular Weight263.28 g/mol
Exact Mass263.06
IUPAC Name2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSCc1ccccc1)NCC(F)(F)F
InChIInChI=1S/C11H12F3NOS/c12-11(13,14)8-15-10(16)7-17-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
InChIKeyCJOQVNVIDWHKAG-UHFFFAOYSA-N
XLogP2.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
2-benzylsulfanyl-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65112666
2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]acetamide
CID 95984125
2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8967852
2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 71933095
2-[(2-benzylsulfanylacetyl)amino]-N-ethylacetamide
CID 9289997
2-benzhydrylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 112777132
2-benzylsulfanyl-N-phenylacetamide
CID 584914
2-benzylsulfanyl-N-(2-phenylsulfanylethyl)acetamide
CID 3774392
2-benzylsulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 880125
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65109835
2-[(3-chlorophenyl)methylsulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide
CID 104858185

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide (CID 78760684) is 2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide is O=C(CSCc1ccccc1)NCC(F)(F)F.
What is the InChIKey of 2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is CJOQVNVIDWHKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NOS/c12-11(13,14)8-15-10(16)7-17-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16).
What are the key properties of 2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 263.28 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 78760684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).