5-(sulfanylmethyl)thiadiazole-4-carboxylic acid

C4H4N2O2S2 — CID 117214607

IUPAC5-(sulfanylmethyl)thiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1CS
InChIInChI=1S/C4H4N2O2S2/c7-4(8)3-2(1-9)10-6-5-3/h9H,1H2,(H,7,8)
InChIKeyQONOOOZZWRCKNH-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.67
Rot. Bonds2

About 5-(sulfanylmethyl)thiadiazole-4-carboxylic acid

5-(sulfanylmethyl)thiadiazole-4-carboxylic acid (PubChem CID 117214607) has the molecular formula C4H4N2O2S2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 5-(sulfanylmethyl)thiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(sulfanylmethyl)thiadiazole-4-carboxylic acid
PubChem CID117214607
Molecular FormulaC4H4N2O2S2
Molecular Weight176.22 g/mol
Exact Mass175.97
IUPAC Name5-(sulfanylmethyl)thiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1CS
InChIInChI=1S/C4H4N2O2S2/c7-4(8)3-2(1-9)10-6-5-3/h9H,1H2,(H,7,8)
InChIKeyQONOOOZZWRCKNH-UHFFFAOYSA-N
XLogP0.67
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(sulfanylmethyl)thiadiazole-4-carboxylic acid?
The IUPAC name of 5-(sulfanylmethyl)thiadiazole-4-carboxylic acid (CID 117214607) is 5-(sulfanylmethyl)thiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-(sulfanylmethyl)thiadiazole-4-carboxylic acid?
The canonical SMILES for 5-(sulfanylmethyl)thiadiazole-4-carboxylic acid is O=C(O)c1nnsc1CS.
What is the InChIKey of 5-(sulfanylmethyl)thiadiazole-4-carboxylic acid?
The InChIKey is QONOOOZZWRCKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2S2/c7-4(8)3-2(1-9)10-6-5-3/h9H,1H2,(H,7,8).
What are the key properties of 5-(sulfanylmethyl)thiadiazole-4-carboxylic acid?
5-(sulfanylmethyl)thiadiazole-4-carboxylic acid has a molecular weight of 176.22 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(sulfanylmethyl)thiadiazole-4-carboxylic acid is sourced from PubChem (CID 117214607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).