2-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]sulfanylacetic acid

C7H10F3NO3S — CID 104569910

IUPAC2-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCCC(F)(F)F
InChIInChI=1S/C7H10F3NO3S/c8-7(9,10)1-2-11-5(12)3-15-4-6(13)14/h1-4H2,(H,11,12)(H,13,14)
InChIKeyHVLQTWPKBNRASK-UHFFFAOYSA-N
MW245.22 g/mol
LogP0.87
Rot. Bonds6

About 2-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]sulfanylacetic acid

2-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]sulfanylacetic acid (PubChem CID 104569910) has the molecular formula C7H10F3NO3S and a molecular weight of 245.22 g/mol. Its IUPAC name is 2-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]sulfanylacetic acid
PubChem CID104569910
Molecular FormulaC7H10F3NO3S
Molecular Weight245.22 g/mol
Exact Mass245.03
IUPAC Name2-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCCC(F)(F)F
InChIInChI=1S/C7H10F3NO3S/c8-7(9,10)1-2-11-5(12)3-15-4-6(13)14/h1-4H2,(H,11,12)(H,13,14)
InChIKeyHVLQTWPKBNRASK-UHFFFAOYSA-N
XLogP0.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

S-(2-acetamidoethyl) 2-aminoethanethioate;2,2,2-trifluoroacetic acid
CID 46905363
S-[1-[(2-aminoacetyl)amino]propan-2-yl] ethanethioate;2,2,2-trifluoroacetic acid
CID 21268871
thioacetic acid S-[(5-amino-pentylcarbamoyl)-methyl] ester trifluroacetate
CID 86603501
3-{[2-(2,2,2-Trifluoroacetamido)ethyl]sulfanyl}propanoic acid
CID 88799740
S-methylimino-5-oxo-thiomorpholine trifluoroacetic acid salt
CID 117818051
3-((2-(2,2,2-Trifluoroacetamido)ethyl)disulfanyl)propanoic acid
CID 145714643
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-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylacetic acid
CID 61492575
3-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid
CID 61492576

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]sulfanylacetic acid (CID 104569910) is 2-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NCCC(F)(F)F.
What is the InChIKey of 2-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]sulfanylacetic acid?
The InChIKey is HVLQTWPKBNRASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO3S/c8-7(9,10)1-2-11-5(12)3-15-4-6(13)14/h1-4H2,(H,11,12)(H,13,14).
What are the key properties of 2-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]sulfanylacetic acid?
2-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]sulfanylacetic acid has a molecular weight of 245.22 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]sulfanylacetic acid is sourced from PubChem (CID 104569910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).