CID 70444090

C6H8N2NaO5S — CID 70444090

IUPAC—
SMILESCCS(=O)(=O)C1C(=O)NC(=O)NC1=O.[Na]
InChIInChI=1S/C6H8N2O5S.Na/c1-2-14(12,13)3-4(9)7-6(11)8-5(3)10;/h3H,2H2,1H3,(H2,7,8,9,10,11);
InChIKeySUWCQDIHTGLXME-UHFFFAOYSA-N
MW243.20 g/mol
LogP-2.23
Rot. Bonds2

About CID 70444090

CID 70444090 (PubChem CID 70444090) has the molecular formula C6H8N2NaO5S and a molecular weight of 243.20 g/mol.

Molecular Properties

Compound NameCID 70444090
PubChem CID70444090
Molecular FormulaC6H8N2NaO5S
Molecular Weight243.20 g/mol
Exact Mass243.01
IUPAC Name—
SMILESCCS(=O)(=O)C1C(=O)NC(=O)NC1=O.[Na]
InChIInChI=1S/C6H8N2O5S.Na/c1-2-14(12,13)3-4(9)7-6(11)8-5(3)10;/h3H,2H2,1H3,(H2,7,8,9,10,11);
InChIKeySUWCQDIHTGLXME-UHFFFAOYSA-N
XLogP-2.23
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.20
LogP ≤ 5-2.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze CID 70444090 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 70444090?
The IUPAC name of CID 70444090 (CID 70444090) is not available.
What is the SMILES notation for CID 70444090?
The canonical SMILES for CID 70444090 is CCS(=O)(=O)C1C(=O)NC(=O)NC1=O.[Na].
What is the InChIKey of CID 70444090?
The InChIKey is SUWCQDIHTGLXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O5S.Na/c1-2-14(12,13)3-4(9)7-6(11)8-5(3)10;/h3H,2H2,1H3,(H2,7,8,9,10,11);.
What are the key properties of CID 70444090?
CID 70444090 has a molecular weight of 243.20 g/mol, XLogP of -2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70444090 is sourced from PubChem (CID 70444090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).