Sulfoxy thiocarbamate

CH₃NO₅S₂ — CID 156613365

About Sulfoxy thiocarbamate

Sulfoxy thiocarbamate (PubChem CID 156613365) has the molecular formula CH₃NO₅S₂ and a molecular weight of 173.17 g/mol. Its IUPAC name is O-sulfooxy carbamothioate.

Molecular Properties

• Compound Name: Sulfoxy thiocarbamate
• PubChem CID: 156613365
• Molecular Formula: CH₃NO₅S₂
• Molecular Weight: 173.17 g/mol
• Exact Mass: 172.95
• IUPAC Name: O-sulfooxy carbamothioate
• SMILES: NC(=S)OOS(=O)(=O)O
• InChI: InChI=1S/CH3NO5S2/c2-1(8)6-7-9(3,4)5/h(H2,2,8)(H,3,4,5)
• InChIKey: RGOZGZDDBQSIRW-UHFFFAOYSA-N
• XLogP: -1.02
• TPSA: 98.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	173.17
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Sulfoxy thiocarbamate?

The IUPAC name of Sulfoxy thiocarbamate (CID 156613365) is O-sulfooxy carbamothioate.

What is the SMILES notation for Sulfoxy thiocarbamate?

The canonical SMILES for Sulfoxy thiocarbamate is NC(=S)OOS(=O)(=O)O.

What is the InChIKey of Sulfoxy thiocarbamate?

The InChIKey is RGOZGZDDBQSIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/CH3NO5S2/c2-1(8)6-7-9(3,4)5/h(H2,2,8)(H,3,4,5).

What are the key properties of Sulfoxy thiocarbamate?

Sulfoxy thiocarbamate has a molecular weight of 173.17 g/mol, XLogP of -1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Sulfoxy thiocarbamate is sourced from PubChem (CID 156613365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156613365 — identifiers, structure, computed properties (public domain)

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