2-[2-oxo-2-(5,5,5-trifluoropentylamino)ethyl]sulfanylacetic acid

C9H14F3NO3S — CID 104570236

IUPAC2-[2-oxo-2-(5,5,5-trifluoropentylamino)ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCCCCC(F)(F)F
InChIInChI=1S/C9H14F3NO3S/c10-9(11,12)3-1-2-4-13-7(14)5-17-6-8(15)16/h1-6H2,(H,13,14)(H,15,16)
InChIKeyBFESPWMGAQMYLU-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.65
Rot. Bonds8

About 2-[2-oxo-2-(5,5,5-trifluoropentylamino)ethyl]sulfanylacetic acid

2-[2-oxo-2-(5,5,5-trifluoropentylamino)ethyl]sulfanylacetic acid (PubChem CID 104570236) has the molecular formula C9H14F3NO3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-[2-oxo-2-(5,5,5-trifluoropentylamino)ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(5,5,5-trifluoropentylamino)ethyl]sulfanylacetic acid
PubChem CID104570236
Molecular FormulaC9H14F3NO3S
Molecular Weight273.28 g/mol
Exact Mass273.06
IUPAC Name2-[2-oxo-2-(5,5,5-trifluoropentylamino)ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCCCCC(F)(F)F
InChIInChI=1S/C9H14F3NO3S/c10-9(11,12)3-1-2-4-13-7(14)5-17-6-8(15)16/h1-6H2,(H,13,14)(H,15,16)
InChIKeyBFESPWMGAQMYLU-UHFFFAOYSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

thioacetic acid S-[(5-amino-pentylcarbamoyl)-methyl] ester trifluroacetate
CID 86603501
thioacetic acid S-[(6-amino-hexylcarbamoyl)-methyl] ester trifluroacetate
CID 86603505
3-{[2-(2,2,2-Trifluoroacetamido)ethyl]sulfanyl}propanoic acid
CID 88799740
2-[2-(5-Aminopentylamino)-2-oxoethyl]sulfanylacetic acid
CID 134863036
2-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylacetic acid
CID 43091411
3-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid
CID 43237233
2-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid
CID 43237366
2-[2-(Butylamino)-2-oxoethyl]sulfanylacetic acid
CID 60625447
2-Methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid
CID 81222813
2-{[2-(Trifluoroacetamido)ethyl]sulfanyl}acetic acid
CID 84421129
2-[2-Oxo-2-(3,3,3-trifluoropropylamino)ethyl]sulfanylacetic acid
CID 104569910
2-[2-(2,2-Difluoroethylamino)-2-oxoethyl]sulfanylacetic acid
CID 104570234

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(5,5,5-trifluoropentylamino)ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-(5,5,5-trifluoropentylamino)ethyl]sulfanylacetic acid (CID 104570236) is 2-[2-oxo-2-(5,5,5-trifluoropentylamino)ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-(5,5,5-trifluoropentylamino)ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-(5,5,5-trifluoropentylamino)ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NCCCCC(F)(F)F.
What is the InChIKey of 2-[2-oxo-2-(5,5,5-trifluoropentylamino)ethyl]sulfanylacetic acid?
The InChIKey is BFESPWMGAQMYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3S/c10-9(11,12)3-1-2-4-13-7(14)5-17-6-8(15)16/h1-6H2,(H,13,14)(H,15,16).
What are the key properties of 2-[2-oxo-2-(5,5,5-trifluoropentylamino)ethyl]sulfanylacetic acid?
2-[2-oxo-2-(5,5,5-trifluoropentylamino)ethyl]sulfanylacetic acid has a molecular weight of 273.28 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(5,5,5-trifluoropentylamino)ethyl]sulfanylacetic acid is sourced from PubChem (CID 104570236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).