2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)propanoic acid

C5H6N2O2S2 — CID 2759525

IUPAC2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)propanoic acid
SMILESCC(C(=O)O)c1n[nH]c(=S)s1
InChIInChI=1S/C5H6N2O2S2/c1-2(4(8)9)3-6-7-5(10)11-3/h2H,1H3,(H,7,10)(H,8,9)
InChIKeyPAXXUGFUOXMPKS-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.39
Rot. Bonds2

About 2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)propanoic acid

2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)propanoic acid (PubChem CID 2759525) has the molecular formula C5H6N2O2S2 and a molecular weight of 190.25 g/mol. Its IUPAC name is 2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)propanoic acid
PubChem CID2759525
Molecular FormulaC5H6N2O2S2
Molecular Weight190.25 g/mol
Exact Mass189.99
IUPAC Name2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)propanoic acid
SMILESCC(C(=O)O)c1n[nH]c(=S)s1
InChIInChI=1S/C5H6N2O2S2/c1-2(4(8)9)3-6-7-5(10)11-3/h2H,1H3,(H,7,10)(H,8,9)
InChIKeyPAXXUGFUOXMPKS-UHFFFAOYSA-N
XLogP1.39
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)propanoic acid?
The IUPAC name of 2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)propanoic acid (CID 2759525) is 2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)propanoic acid.
What is the SMILES notation for 2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)propanoic acid?
The canonical SMILES for 2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)propanoic acid is CC(C(=O)O)c1n[nH]c(=S)s1.
What is the InChIKey of 2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)propanoic acid?
The InChIKey is PAXXUGFUOXMPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S2/c1-2(4(8)9)3-6-7-5(10)11-3/h2H,1H3,(H,7,10)(H,8,9).
What are the key properties of 2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)propanoic acid?
2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)propanoic acid has a molecular weight of 190.25 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)propanoic acid is sourced from PubChem (CID 2759525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).