2-benzylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide

C15H20F3NO2S — CID 78897441

IUPAC2-benzylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide
SMILESCC(SCc1ccccc1)C(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C15H20F3NO2S/c1-12(22-10-13-6-3-2-4-7-13)14(20)19-8-5-9-21-11-15(16,17)18/h2-4,6-7,12H,5,8-11H2,1H3,(H,19,20)
InChIKeyNBSYAKMKDNUHKZ-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.39
Rot. Bonds9

About 2-benzylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide

2-benzylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide (PubChem CID 78897441) has the molecular formula C15H20F3NO2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide
PubChem CID78897441
Molecular FormulaC15H20F3NO2S
Molecular Weight335.39 g/mol
Exact Mass335.12
IUPAC Name2-benzylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide
SMILESCC(SCc1ccccc1)C(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C15H20F3NO2S/c1-12(22-10-13-6-3-2-4-7-13)14(20)19-8-5-9-21-11-15(16,17)18/h2-4,6-7,12H,5,8-11H2,1H3,(H,19,20)
InChIKeyNBSYAKMKDNUHKZ-UHFFFAOYSA-N
XLogP3.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate
CID 71879043
(2R)-2-benzylsulfanyl-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 51929540
(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
(2R)-2-benzylsulfanyl-N-[2-[(S)-phenylsulfinyl]ethyl]propanamide
CID 95618501
2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057756
2-[(3-methylphenyl)methylsulfanyl]-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
CID 86929058
N-(3-amino-2-methylpropyl)-2-benzylsulfanylpropanamide
CID 119995886
(2S)-2-amino-N-[3-(2-phenylethoxy)propyl]propanamide
CID 119298276
2-methyl-3-(methylamino)-N-[3-(2-phenylethoxy)propyl]propanamide;hydrochloride
CID 119739688
N-(2-amino-2-ethylbutyl)-2-benzylsulfanylpropanamide;hydrochloride
CID 119640354
(2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 40753519
2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid
CID 119233768

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide?
The IUPAC name of 2-benzylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide (CID 78897441) is 2-benzylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide is CC(SCc1ccccc1)C(=O)NCCCOCC(F)(F)F.
What is the InChIKey of 2-benzylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide?
The InChIKey is NBSYAKMKDNUHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2S/c1-12(22-10-13-6-3-2-4-7-13)14(20)19-8-5-9-21-11-15(16,17)18/h2-4,6-7,12H,5,8-11H2,1H3,(H,19,20).
What are the key properties of 2-benzylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide?
2-benzylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide has a molecular weight of 335.39 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide is sourced from PubChem (CID 78897441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).