2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoic acid

C7H9NO2S2 — CID 131048519

IUPAC2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoic acid
SMILESCC(C)(C(=O)O)c1csc(=S)[nH]1
InChIInChI=1S/C7H9NO2S2/c1-7(2,5(9)10)4-3-12-6(11)8-4/h3H,1-2H3,(H,8,11)(H,9,10)
InChIKeyMFZVNAYREZLPIR-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.17
Rot. Bonds2

About 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoic acid

2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoic acid (PubChem CID 131048519) has the molecular formula C7H9NO2S2 and a molecular weight of 203.29 g/mol. Its IUPAC name is 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoic acid
PubChem CID131048519
Molecular FormulaC7H9NO2S2
Molecular Weight203.29 g/mol
Exact Mass203.01
IUPAC Name2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoic acid
SMILESCC(C)(C(=O)O)c1csc(=S)[nH]1
InChIInChI=1S/C7H9NO2S2/c1-7(2,5(9)10)4-3-12-6(11)8-4/h3H,1-2H3,(H,8,11)(H,9,10)
InChIKeyMFZVNAYREZLPIR-UHFFFAOYSA-N
XLogP2.17
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoic acid?
The IUPAC name of 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoic acid (CID 131048519) is 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoic acid?
The canonical SMILES for 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoic acid is CC(C)(C(=O)O)c1csc(=S)[nH]1.
What is the InChIKey of 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoic acid?
The InChIKey is MFZVNAYREZLPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S2/c1-7(2,5(9)10)4-3-12-6(11)8-4/h3H,1-2H3,(H,8,11)(H,9,10).
What are the key properties of 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoic acid?
2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoic acid has a molecular weight of 203.29 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 131048519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).