sodium 3,5-dimethyl-1,2-oxazole-4-sulfinate

C5H6NNaO3S — CID 23697072

IUPACsodium 3,5-dimethyl-1,2-oxazole-4-sulfinate
SMILESCc1noc(C)c1S(=O)[O-].[Na+]
InChIInChI=1S/C5H7NO3S.Na/c1-3-5(10(7)8)4(2)9-6-3;/h1-2H3,(H,7,8);/q;+1/p-1
InChIKeyAJMIJVVNGPWHSH-UHFFFAOYSA-M
MW183.16 g/mol
LogP-2.47
Rot. Bonds1

About sodium 3,5-dimethyl-1,2-oxazole-4-sulfinate

sodium 3,5-dimethyl-1,2-oxazole-4-sulfinate (PubChem CID 23697072) has the molecular formula C5H6NNaO3S and a molecular weight of 183.16 g/mol. Its IUPAC name is sodium 3,5-dimethyl-1,2-oxazole-4-sulfinate.

Molecular Properties

Compound Namesodium 3,5-dimethyl-1,2-oxazole-4-sulfinate
PubChem CID23697072
Molecular FormulaC5H6NNaO3S
Molecular Weight183.16 g/mol
Exact Mass183.00
IUPAC Namesodium 3,5-dimethyl-1,2-oxazole-4-sulfinate
SMILESCc1noc(C)c1S(=O)[O-].[Na+]
InChIInChI=1S/C5H7NO3S.Na/c1-3-5(10(7)8)4(2)9-6-3;/h1-2H3,(H,7,8);/q;+1/p-1
InChIKeyAJMIJVVNGPWHSH-UHFFFAOYSA-M
XLogP-2.47
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-2.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3,5-dimethyl-1,2-oxazole-4-sulfinate?
The IUPAC name of sodium 3,5-dimethyl-1,2-oxazole-4-sulfinate (CID 23697072) is sodium 3,5-dimethyl-1,2-oxazole-4-sulfinate.
What is the SMILES notation for sodium 3,5-dimethyl-1,2-oxazole-4-sulfinate?
The canonical SMILES for sodium 3,5-dimethyl-1,2-oxazole-4-sulfinate is Cc1noc(C)c1S(=O)[O-].[Na+].
What is the InChIKey of sodium 3,5-dimethyl-1,2-oxazole-4-sulfinate?
The InChIKey is AJMIJVVNGPWHSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H7NO3S.Na/c1-3-5(10(7)8)4(2)9-6-3;/h1-2H3,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 3,5-dimethyl-1,2-oxazole-4-sulfinate?
sodium 3,5-dimethyl-1,2-oxazole-4-sulfinate has a molecular weight of 183.16 g/mol, XLogP of -2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,5-dimethyl-1,2-oxazole-4-sulfinate is sourced from PubChem (CID 23697072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).