4-(methylamino)-4-oxo-2-sulfanylidenebutanoic acid

C5H7NO3S — CID 22373802

IUPAC4-(methylamino)-4-oxo-2-sulfanylidenebutanoic acid
SMILESCNC(=O)CC(=S)C(=O)O
InChIInChI=1S/C5H7NO3S/c1-6-4(7)2-3(10)5(8)9/h2H2,1H3,(H,6,7)(H,8,9)
InChIKeyZXGFPGFHIYIMFP-UHFFFAOYSA-N
MW161.18 g/mol
LogP-0.42
Rot. Bonds3

About 4-(methylamino)-4-oxo-2-sulfanylidenebutanoic acid

4-(methylamino)-4-oxo-2-sulfanylidenebutanoic acid (PubChem CID 22373802) has the molecular formula C5H7NO3S and a molecular weight of 161.18 g/mol. Its IUPAC name is 4-(methylamino)-4-oxo-2-sulfanylidenebutanoic acid.

Molecular Properties

Compound Name4-(methylamino)-4-oxo-2-sulfanylidenebutanoic acid
PubChem CID22373802
Molecular FormulaC5H7NO3S
Molecular Weight161.18 g/mol
Exact Mass161.01
IUPAC Name4-(methylamino)-4-oxo-2-sulfanylidenebutanoic acid
SMILESCNC(=O)CC(=S)C(=O)O
InChIInChI=1S/C5H7NO3S/c1-6-4(7)2-3(10)5(8)9/h2H2,1H3,(H,6,7)(H,8,9)
InChIKeyZXGFPGFHIYIMFP-UHFFFAOYSA-N
XLogP-0.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-4-oxo-2-sulfanylidenebutanoic acid?
The IUPAC name of 4-(methylamino)-4-oxo-2-sulfanylidenebutanoic acid (CID 22373802) is 4-(methylamino)-4-oxo-2-sulfanylidenebutanoic acid.
What is the SMILES notation for 4-(methylamino)-4-oxo-2-sulfanylidenebutanoic acid?
The canonical SMILES for 4-(methylamino)-4-oxo-2-sulfanylidenebutanoic acid is CNC(=O)CC(=S)C(=O)O.
What is the InChIKey of 4-(methylamino)-4-oxo-2-sulfanylidenebutanoic acid?
The InChIKey is ZXGFPGFHIYIMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3S/c1-6-4(7)2-3(10)5(8)9/h2H2,1H3,(H,6,7)(H,8,9).
What are the key properties of 4-(methylamino)-4-oxo-2-sulfanylidenebutanoic acid?
4-(methylamino)-4-oxo-2-sulfanylidenebutanoic acid has a molecular weight of 161.18 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-4-oxo-2-sulfanylidenebutanoic acid is sourced from PubChem (CID 22373802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).