2-[2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid

C9H12F3NO3S — CID 104569774

IUPAC2-[2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C9H12F3NO3S/c10-9(11,12)5-13(6-1-2-6)7(14)3-17-4-8(15)16/h6H,1-5H2,(H,15,16)
InChIKeyXXKSUTLOUIXMFC-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.36
Rot. Bonds6

About 2-[2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569774) has the molecular formula C9H12F3NO3S and a molecular weight of 271.26 g/mol. Its IUPAC name is 2-[2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569774
Molecular FormulaC9H12F3NO3S
Molecular Weight271.26 g/mol
Exact Mass271.05
IUPAC Name2-[2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C9H12F3NO3S/c10-9(11,12)5-13(6-1-2-6)7(14)3-17-4-8(15)16/h6H,1-5H2,(H,15,16)
InChIKeyXXKSUTLOUIXMFC-UHFFFAOYSA-N
XLogP1.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 104569774) is 2-[2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N(CC(F)(F)F)C1CC1.
What is the InChIKey of 2-[2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is XXKSUTLOUIXMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3S/c10-9(11,12)5-13(6-1-2-6)7(14)3-17-4-8(15)16/h6H,1-5H2,(H,15,16).
What are the key properties of 2-[2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 271.26 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).