CID 87316940

C3H9MgNO3S — CID 87316940

IUPAC—
SMILESCNCCS(=O)(=O)O.[Mg]
InChIInChI=1S/C3H9NO3S.Mg/c1-4-2-3-8(5,6)7;/h4H,2-3H2,1H3,(H,5,6,7);
InChIKeyOJFQIROBIWDETC-UHFFFAOYSA-N
MW163.48 g/mol
LogP-1.29
Rot. Bonds3

About CID 87316940

CID 87316940 (PubChem CID 87316940) has the molecular formula C3H9MgNO3S and a molecular weight of 163.48 g/mol.

Molecular Properties

Compound NameCID 87316940
PubChem CID87316940
Molecular FormulaC3H9MgNO3S
Molecular Weight163.48 g/mol
Exact Mass163.02
IUPAC Name—
SMILESCNCCS(=O)(=O)O.[Mg]
InChIInChI=1S/C3H9NO3S.Mg/c1-4-2-3-8(5,6)7;/h4H,2-3H2,1H3,(H,5,6,7);
InChIKeyOJFQIROBIWDETC-UHFFFAOYSA-N
XLogP-1.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.48
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 87664678
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Frequently Asked Questions

What is the IUPAC name of CID 87316940?
The IUPAC name of CID 87316940 (CID 87316940) is not available.
What is the SMILES notation for CID 87316940?
The canonical SMILES for CID 87316940 is CNCCS(=O)(=O)O.[Mg].
What is the InChIKey of CID 87316940?
The InChIKey is OJFQIROBIWDETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO3S.Mg/c1-4-2-3-8(5,6)7;/h4H,2-3H2,1H3,(H,5,6,7);.
What are the key properties of CID 87316940?
CID 87316940 has a molecular weight of 163.48 g/mol, XLogP of -1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87316940 is sourced from PubChem (CID 87316940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).