2-[2-acetylsulfanylethenyl(formyl)amino]acetic acid

C7H9NO4S — CID 164902055

IUPAC2-[2-acetylsulfanylethenyl(formyl)amino]acetic acid
SMILESCC(=O)SC=CN(C=O)CC(=O)O
InChIInChI=1S/C7H9NO4S/c1-6(10)13-3-2-8(5-9)4-7(11)12/h2-3,5H,4H2,1H3,(H,11,12)
InChIKeyKTNXFFMBGFWFLY-UHFFFAOYSA-N
MW203.22 g/mol
LogP0.28
Rot. Bonds5

About 2-[2-acetylsulfanylethenyl(formyl)amino]acetic acid

2-[2-acetylsulfanylethenyl(formyl)amino]acetic acid (PubChem CID 164902055) has the molecular formula C7H9NO4S and a molecular weight of 203.22 g/mol. Its IUPAC name is 2-[2-acetylsulfanylethenyl(formyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-acetylsulfanylethenyl(formyl)amino]acetic acid
PubChem CID164902055
Molecular FormulaC7H9NO4S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Name2-[2-acetylsulfanylethenyl(formyl)amino]acetic acid
SMILESCC(=O)SC=CN(C=O)CC(=O)O
InChIInChI=1S/C7H9NO4S/c1-6(10)13-3-2-8(5-9)4-7(11)12/h2-3,5H,4H2,1H3,(H,11,12)
InChIKeyKTNXFFMBGFWFLY-UHFFFAOYSA-N
XLogP0.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-acetylsulfanylethenyl(formyl)amino]acetic acid?
The IUPAC name of 2-[2-acetylsulfanylethenyl(formyl)amino]acetic acid (CID 164902055) is 2-[2-acetylsulfanylethenyl(formyl)amino]acetic acid.
What is the SMILES notation for 2-[2-acetylsulfanylethenyl(formyl)amino]acetic acid?
The canonical SMILES for 2-[2-acetylsulfanylethenyl(formyl)amino]acetic acid is CC(=O)SC=CN(C=O)CC(=O)O.
What is the InChIKey of 2-[2-acetylsulfanylethenyl(formyl)amino]acetic acid?
The InChIKey is KTNXFFMBGFWFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S/c1-6(10)13-3-2-8(5-9)4-7(11)12/h2-3,5H,4H2,1H3,(H,11,12).
What are the key properties of 2-[2-acetylsulfanylethenyl(formyl)amino]acetic acid?
2-[2-acetylsulfanylethenyl(formyl)amino]acetic acid has a molecular weight of 203.22 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetylsulfanylethenyl(formyl)amino]acetic acid is sourced from PubChem (CID 164902055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).