CID 121393592

C4H12N2NaO3S2 — CID 121393592

IUPAC—
SMILESCCCS(=O)(=O)O.NC(N)=S.[Na]
InChIInChI=1S/C3H8O3S.CH4N2S.Na/c1-2-3-7(4,5)6;2-1(3)4;/h2-3H2,1H3,(H,4,5,6);(H4,2,3,4);
InChIKeyAXWXFNACWWWJHT-UHFFFAOYSA-N
MW223.27 g/mol
LogP-0.91
Rot. Bonds2

About CID 121393592

CID 121393592 (PubChem CID 121393592) has the molecular formula C4H12N2NaO3S2 and a molecular weight of 223.27 g/mol.

Molecular Properties

Compound NameCID 121393592
PubChem CID121393592
Molecular FormulaC4H12N2NaO3S2
Molecular Weight223.27 g/mol
Exact Mass223.02
IUPAC Name—
SMILESCCCS(=O)(=O)O.NC(N)=S.[Na]
InChIInChI=1S/C3H8O3S.CH4N2S.Na/c1-2-3-7(4,5)6;2-1(3)4;/h2-3H2,1H3,(H,4,5,6);(H4,2,3,4);
InChIKeyAXWXFNACWWWJHT-UHFFFAOYSA-N
XLogP-0.91
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 121393592?
The IUPAC name of CID 121393592 (CID 121393592) is not available.
What is the SMILES notation for CID 121393592?
The canonical SMILES for CID 121393592 is CCCS(=O)(=O)O.NC(N)=S.[Na].
What is the InChIKey of CID 121393592?
The InChIKey is AXWXFNACWWWJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3S.CH4N2S.Na/c1-2-3-7(4,5)6;2-1(3)4;/h2-3H2,1H3,(H,4,5,6);(H4,2,3,4);.
What are the key properties of CID 121393592?
CID 121393592 has a molecular weight of 223.27 g/mol, XLogP of -0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 121393592 is sourced from PubChem (CID 121393592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).