O-sulfooxy carbamothioate

CH3NO5S2 — CID 156613365

IUPACO-sulfooxy carbamothioate
SMILESNC(=S)OOS(=O)(=O)O
InChIInChI=1S/CH3NO5S2/c2-1(8)6-7-9(3,4)5/h(H2,2,8)(H,3,4,5)
InChIKeyRGOZGZDDBQSIRW-UHFFFAOYSA-N
MW173.17 g/mol
LogP-1.02
Rot. Bonds2

About O-sulfooxy carbamothioate

O-sulfooxy carbamothioate (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 NameO-sulfooxy carbamothioate
PubChem CID156613365
Molecular FormulaCH3NO5S2
Molecular Weight173.17 g/mol
Exact Mass172.95
IUPAC NameO-sulfooxy carbamothioate
SMILESNC(=S)OOS(=O)(=O)O
InChIInChI=1S/CH3NO5S2/c2-1(8)6-7-9(3,4)5/h(H2,2,8)(H,3,4,5)
InChIKeyRGOZGZDDBQSIRW-UHFFFAOYSA-N
XLogP-1.02
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze O-sulfooxy carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;sulfooxy hydrogen sulfate;thiourea
CID 175196576
sulfooxy hydrogen sulfate
CID 24413
sulfooxy hydrogen sulfate;hydrobromide
CID 172791848
sodium;sulfooxy hydrogen sulfate;hydroxide
CID 159457891
ethanedithioamide;sulfuric acid
CID 88778856
azane;sulfooxy hydrogen sulfate;hydrochloride
CID 173178909
potassium;hydride;sulfooxy hydrogen sulfate
CID 175284935
(2-amino-2-sulfanylideneethyl) hydrogen sulfate
CID 175795767
chloromethyl hydrogen sulfate;thiourea
CID 174353693
sodium;formaldehyde;hydride;sulfooxy hydrogen sulfate
CID 173280994
hydrogen sulfate;iron(3+);sulfooxy hydrogen sulfate
CID 19609642
azane;phosphoric acid;sulfooxy hydrogen sulfate
CID 175303783

Frequently Asked Questions

What is the IUPAC name of O-sulfooxy carbamothioate?
The IUPAC name of O-sulfooxy carbamothioate (CID 156613365) is O-sulfooxy carbamothioate.
What is the SMILES notation for O-sulfooxy carbamothioate?
The canonical SMILES for O-sulfooxy carbamothioate is NC(=S)OOS(=O)(=O)O.
What is the InChIKey of O-sulfooxy carbamothioate?
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 O-sulfooxy carbamothioate?
O-sulfooxy carbamothioate 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 O-sulfooxy carbamothioate is sourced from PubChem (CID 156613365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).