2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]acetic acid

C11H12FNO3S — CID 43239757

IUPAC2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C11H12FNO3S/c1-13(6-11(15)16)10(14)7-17-9-4-2-8(12)3-5-9/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyVZGYLQWNABYNAZ-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.46
Rot. Bonds5

About 2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]acetic acid

2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]acetic acid (PubChem CID 43239757) has the molecular formula C11H12FNO3S and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]acetic acid
PubChem CID43239757
Molecular FormulaC11H12FNO3S
Molecular Weight257.29 g/mol
Exact Mass257.05
IUPAC Name2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C11H12FNO3S/c1-13(6-11(15)16)10(14)7-17-9-4-2-8(12)3-5-9/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyVZGYLQWNABYNAZ-UHFFFAOYSA-N
XLogP1.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]acetic acid (CID 43239757) is 2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)CSc1ccc(F)cc1.
What is the InChIKey of 2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]acetic acid?
The InChIKey is VZGYLQWNABYNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3S/c1-13(6-11(15)16)10(14)7-17-9-4-2-8(12)3-5-9/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]acetic acid?
2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]acetic acid has a molecular weight of 257.29 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)sulfanylacetyl]-methylamino]acetic acid is sourced from PubChem (CID 43239757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).