3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide

C11H12F3NOS — CID 78786041

IUPAC3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(CCSc1ccccc1)NCC(F)(F)F
InChIInChI=1S/C11H12F3NOS/c12-11(13,14)8-15-10(16)6-7-17-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
InChIKeySHPFVESSGDWNJK-UHFFFAOYSA-N
MW263.28 g/mol
LogP2.85
Rot. Bonds5

About 3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide

3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 78786041) has the molecular formula C11H12F3NOS and a molecular weight of 263.28 g/mol. Its IUPAC name is 3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID78786041
Molecular FormulaC11H12F3NOS
Molecular Weight263.28 g/mol
Exact Mass263.06
IUPAC Name3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(CCSc1ccccc1)NCC(F)(F)F
InChIInChI=1S/C11H12F3NOS/c12-11(13,14)8-15-10(16)6-7-17-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
InChIKeySHPFVESSGDWNJK-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43239197
N-(cyclopropylmethyl)-3-phenylsulfanylpropanamide
CID 51076427
3-phenylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 24584153
N-but-3-ynyl-3-phenylsulfanylpropanamide
CID 90537944
N-[2-(2-fluorophenyl)ethyl]-3-phenylsulfanylpropanamide
CID 78792083
2-[4-(3-phenylsulfanylpropanoylamino)phenyl]-N-(2,2,2-trifluoroethyl)tetrazole-5-carboxamide
CID 71792382
N-(3-methoxypropyl)-3-phenylsulfanylpropanamide
CID 3138314
N-[(3-fluorophenyl)methyl]-3-phenylsulfanylpropanamide
CID 53279525
1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732
N-[(2S)-2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-3-phenylsulfanylpropanamide
CID 95982342
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-phenylsulfanylpropanamide
CID 86263964
4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid
CID 54881086

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide (CID 78786041) is 3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide is O=C(CCSc1ccccc1)NCC(F)(F)F.
What is the InChIKey of 3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is SHPFVESSGDWNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NOS/c12-11(13,14)8-15-10(16)6-7-17-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16).
What are the key properties of 3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 263.28 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 78786041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).