2-[(2-methylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C7H10F3NO3S — CID 79260852

IUPAC2-[(2-methylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCSCC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C7H10F3NO3S/c1-15-3-5(12)11(2-6(13)14)4-7(8,9)10/h2-4H2,1H3,(H,13,14)
InChIKeyQRELJBVDYWMGGU-UHFFFAOYSA-N
MW245.22 g/mol
LogP0.82
Rot. Bonds5

About 2-[(2-methylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2-methylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79260852) has the molecular formula C7H10F3NO3S and a molecular weight of 245.22 g/mol. Its IUPAC name is 2-[(2-methylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79260852
Molecular FormulaC7H10F3NO3S
Molecular Weight245.22 g/mol
Exact Mass245.03
IUPAC Name2-[(2-methylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCSCC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C7H10F3NO3S/c1-15-3-5(12)11(2-6(13)14)4-7(8,9)10/h2-4H2,1H3,(H,13,14)
InChIKeyQRELJBVDYWMGGU-UHFFFAOYSA-N
XLogP0.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-methylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79260852) is 2-[(2-methylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-methylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-methylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid is CSCC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(2-methylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is QRELJBVDYWMGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO3S/c1-15-3-5(12)11(2-6(13)14)4-7(8,9)10/h2-4H2,1H3,(H,13,14).
What are the key properties of 2-[(2-methylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-methylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 245.22 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79260852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).