sodium 1,3-thiazole-2-carbothioate

C4H2NNaOS2 — CID 20706988

IUPACsodium 1,3-thiazole-2-carbothioate
SMILESO=C([S-])c1nccs1.[Na+]
InChIInChI=1S/C4H3NOS2.Na/c6-4(7)3-5-1-2-8-3;/h1-2H,(H,6,7);/q;+1/p-1
InChIKeyWQJNOIQOEMXBJQ-UHFFFAOYSA-M
MW167.19 g/mol
LogP-2.17
Rot. Bonds1

About sodium 1,3-thiazole-2-carbothioate

sodium 1,3-thiazole-2-carbothioate (PubChem CID 20706988) has the molecular formula C4H2NNaOS2 and a molecular weight of 167.19 g/mol. Its IUPAC name is sodium 1,3-thiazole-2-carbothioate.

Molecular Properties

Compound Namesodium 1,3-thiazole-2-carbothioate
PubChem CID20706988
Molecular FormulaC4H2NNaOS2
Molecular Weight167.19 g/mol
Exact Mass166.95
IUPAC Namesodium 1,3-thiazole-2-carbothioate
SMILESO=C([S-])c1nccs1.[Na+]
InChIInChI=1S/C4H3NOS2.Na/c6-4(7)3-5-1-2-8-3;/h1-2H,(H,6,7);/q;+1/p-1
InChIKeyWQJNOIQOEMXBJQ-UHFFFAOYSA-M
XLogP-2.17
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 5-2.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1,3-thiazole-2-carbothioate?
The IUPAC name of sodium 1,3-thiazole-2-carbothioate (CID 20706988) is sodium 1,3-thiazole-2-carbothioate.
What is the SMILES notation for sodium 1,3-thiazole-2-carbothioate?
The canonical SMILES for sodium 1,3-thiazole-2-carbothioate is O=C([S-])c1nccs1.[Na+].
What is the InChIKey of sodium 1,3-thiazole-2-carbothioate?
The InChIKey is WQJNOIQOEMXBJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H3NOS2.Na/c6-4(7)3-5-1-2-8-3;/h1-2H,(H,6,7);/q;+1/p-1.
What are the key properties of sodium 1,3-thiazole-2-carbothioate?
sodium 1,3-thiazole-2-carbothioate has a molecular weight of 167.19 g/mol, XLogP of -2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,3-thiazole-2-carbothioate is sourced from PubChem (CID 20706988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).