5-(carboxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate

C4H3N2O2S3- — CID 86340765

IUPAC5-(carboxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate
SMILESO=C(O)CSc1nnc([S-])s1
InChIInChI=1S/C4H4N2O2S3/c7-2(8)1-10-4-6-5-3(9)11-4/h1H2,(H,5,9)(H,7,8)/p-1
InChIKeyUJBXVTJYSIDCIE-UHFFFAOYSA-M
MW207.28 g/mol
LogP0.62
Rot. Bonds3

About 5-(carboxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate

5-(carboxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate (PubChem CID 86340765) has the molecular formula C4H3N2O2S3- and a molecular weight of 207.28 g/mol. Its IUPAC name is 5-(carboxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate.

Molecular Properties

Compound Name5-(carboxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate
PubChem CID86340765
Molecular FormulaC4H3N2O2S3-
Molecular Weight207.28 g/mol
Exact Mass206.94
IUPAC Name5-(carboxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate
SMILESO=C(O)CSc1nnc([S-])s1
InChIInChI=1S/C4H4N2O2S3/c7-2(8)1-10-4-6-5-3(9)11-4/h1H2,(H,5,9)(H,7,8)/p-1
InChIKeyUJBXVTJYSIDCIE-UHFFFAOYSA-M
XLogP0.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate?
The IUPAC name of 5-(carboxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate (CID 86340765) is 5-(carboxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate.
What is the SMILES notation for 5-(carboxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate?
The canonical SMILES for 5-(carboxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate is O=C(O)CSc1nnc([S-])s1.
What is the InChIKey of 5-(carboxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate?
The InChIKey is UJBXVTJYSIDCIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4N2O2S3/c7-2(8)1-10-4-6-5-3(9)11-4/h1H2,(H,5,9)(H,7,8)/p-1.
What are the key properties of 5-(carboxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate?
5-(carboxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate has a molecular weight of 207.28 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate is sourced from PubChem (CID 86340765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).