2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid

C5H6F3NO3S — CID 104767653

IUPAC2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid
SMILESO=C(O)C(=O)NCCSC(F)(F)F
InChIInChI=1S/C5H6F3NO3S/c6-5(7,8)13-2-1-9-3(10)4(11)12/h1-2H2,(H,9,10)(H,11,12)
InChIKeyLITWXYMELFOETD-UHFFFAOYSA-N
MW217.17 g/mol
LogP0.44
Rot. Bonds3

About 2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid

2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid (PubChem CID 104767653) has the molecular formula C5H6F3NO3S and a molecular weight of 217.17 g/mol. Its IUPAC name is 2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid
PubChem CID104767653
Molecular FormulaC5H6F3NO3S
Molecular Weight217.17 g/mol
Exact Mass217.00
IUPAC Name2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid
SMILESO=C(O)C(=O)NCCSC(F)(F)F
InChIInChI=1S/C5H6F3NO3S/c6-5(7,8)13-2-1-9-3(10)4(11)12/h1-2H2,(H,9,10)(H,11,12)
InChIKeyLITWXYMELFOETD-UHFFFAOYSA-N
XLogP0.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,3-pentafluoro-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide
CID 106433423
2-oxo-2-(2-tritylsulfanylethylamino)acetic acid
CID 11143657
3-amino-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide;hydrochloride
CID 119291648
2-(trifluoromethylsulfanyl)ethylthiourea
CID 106427135
N-[2-(trifluoromethylsulfanyl)ethyl]azepane-1-carboxamide
CID 113225960
3-chloro-N-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]propanamide
CID 106431805
1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 106431697
3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
CID 113363337
benzyl N-[2-(trifluoromethylsulfanyl)ethyl]carbamate
CID 75530523
4-amino-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide
CID 113228177
3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 113228248
4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996302

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid?
The IUPAC name of 2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid (CID 104767653) is 2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid.
What is the SMILES notation for 2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid?
The canonical SMILES for 2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid is O=C(O)C(=O)NCCSC(F)(F)F.
What is the InChIKey of 2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid?
The InChIKey is LITWXYMELFOETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NO3S/c6-5(7,8)13-2-1-9-3(10)4(11)12/h1-2H2,(H,9,10)(H,11,12).
What are the key properties of 2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid?
2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid has a molecular weight of 217.17 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid is sourced from PubChem (CID 104767653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).