2H-tetrazole-5-carbothioic S-acid

C₂H₂N₄OS — CID 175821509

About 2H-tetrazole-5-carbothioic S-acid

2H-tetrazole-5-carbothioic S-acid (PubChem CID 175821509) has the molecular formula C₂H₂N₄OS and a molecular weight of 130.13 g/mol. Its IUPAC name is 2H-tetrazole-5-carbothioic S-acid.

Molecular Properties

• Compound Name: 2H-tetrazole-5-carbothioic S-acid
• PubChem CID: 175821509
• Molecular Formula: C₂H₂N₄OS
• Molecular Weight: 130.13 g/mol
• Exact Mass: 129.99
• IUPAC Name: 2H-tetrazole-5-carbothioic S-acid
• SMILES: O=C(S)c1nn[nH]n1
• InChI: InChI=1S/C2H2N4OS/c7-2(8)1-3-5-6-4-1/h(H,7,8)(H,3,4,5,6)
• InChIKey: ULARSFZMNUFEKU-UHFFFAOYSA-N
• XLogP: -0.73
• TPSA: 71.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 8
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	130.13
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2H-tetrazole-5-carbothioic S-acid?

The IUPAC name of 2H-tetrazole-5-carbothioic S-acid (CID 175821509) is 2H-tetrazole-5-carbothioic S-acid.

What is the SMILES notation for 2H-tetrazole-5-carbothioic S-acid?

The canonical SMILES for 2H-tetrazole-5-carbothioic S-acid is O=C(S)c1nn[nH]n1.

What is the InChIKey of 2H-tetrazole-5-carbothioic S-acid?

The InChIKey is ULARSFZMNUFEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2N4OS/c7-2(8)1-3-5-6-4-1/h(H,7,8)(H,3,4,5,6).

What are the key properties of 2H-tetrazole-5-carbothioic S-acid?

2H-tetrazole-5-carbothioic S-acid has a molecular weight of 130.13 g/mol, XLogP of -0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2H-tetrazole-5-carbothioic S-acid is sourced from PubChem (CID 175821509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175821509 — identifiers, structure, computed properties (public domain)

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