sodium 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethanesulfonate

C6H9N2NaO3S2 — CID 18341732

IUPACsodium 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethanesulfonate
SMILESCn1ccn(CCS(=O)(=O)[O-])c1=S.[Na+]
InChIInChI=1S/C6H10N2O3S2.Na/c1-7-2-3-8(6(7)12)4-5-13(9,10)11;/h2-3H,4-5H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyMBVAKJFCFYGKNF-UHFFFAOYSA-M
MW244.27 g/mol
LogP-2.89
Rot. Bonds3

About sodium 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethanesulfonate

sodium 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethanesulfonate (PubChem CID 18341732) has the molecular formula C6H9N2NaO3S2 and a molecular weight of 244.27 g/mol. Its IUPAC name is sodium 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethanesulfonate
PubChem CID18341732
Molecular FormulaC6H9N2NaO3S2
Molecular Weight244.27 g/mol
Exact Mass244.00
IUPAC Namesodium 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethanesulfonate
SMILESCn1ccn(CCS(=O)(=O)[O-])c1=S.[Na+]
InChIInChI=1S/C6H10N2O3S2.Na/c1-7-2-3-8(6(7)12)4-5-13(9,10)11;/h2-3H,4-5H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyMBVAKJFCFYGKNF-UHFFFAOYSA-M
XLogP-2.89
TPSA67.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 5-2.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 sodium 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethanesulfonate?
The IUPAC name of sodium 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethanesulfonate (CID 18341732) is sodium 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethanesulfonate.
What is the SMILES notation for sodium 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethanesulfonate?
The canonical SMILES for sodium 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethanesulfonate is Cn1ccn(CCS(=O)(=O)[O-])c1=S.[Na+].
What is the InChIKey of sodium 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethanesulfonate?
The InChIKey is MBVAKJFCFYGKNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10N2O3S2.Na/c1-7-2-3-8(6(7)12)4-5-13(9,10)11;/h2-3H,4-5H2,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethanesulfonate?
sodium 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethanesulfonate has a molecular weight of 244.27 g/mol, XLogP of -2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethanesulfonate is sourced from PubChem (CID 18341732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).