sodium 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate

C7H5N2NaO3S2 — CID 3745949

IUPACsodium 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate
SMILESO=S(=O)([O-])c1ccc2[nH]c(=S)[nH]c2c1.[Na+]
InChIInChI=1S/C7H6N2O3S2.Na/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5;/h1-3H,(H2,8,9,13)(H,10,11,12);/q;+1/p-1
InChIKeyAMZPPWFHMNMIEI-UHFFFAOYSA-M
MW252.25 g/mol
LogP-1.87
Rot. Bonds1

About sodium 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate

sodium 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate (PubChem CID 3745949) has the molecular formula C7H5N2NaO3S2 and a molecular weight of 252.25 g/mol. Its IUPAC name is sodium 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate.

Molecular Properties

Compound Namesodium 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate
PubChem CID3745949
Molecular FormulaC7H5N2NaO3S2
Molecular Weight252.25 g/mol
Exact Mass251.96
IUPAC Namesodium 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate
SMILESO=S(=O)([O-])c1ccc2[nH]c(=S)[nH]c2c1.[Na+]
InChIInChI=1S/C7H6N2O3S2.Na/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5;/h1-3H,(H2,8,9,13)(H,10,11,12);/q;+1/p-1
InChIKeyAMZPPWFHMNMIEI-UHFFFAOYSA-M
XLogP-1.87
TPSA88.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Mls003106479
CID 3370705
2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide
CID 719684
N,N,1-triethyl-2-sulfanyl-1H-1,3-benzodiazole-5-sulfonamide
CID 3427299
1-butyl-5-(piperidine-1-sulfonyl)-1H-1,3-benzodiazole-2-thiol
CID 3527584
2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonyl chloride
CID 3159944
1-ethyl-5-(piperidine-1-sulfonyl)-1H-1,3-benzodiazole-2-thiol
CID 5103147
2-Mercapto-5-benzimidazolesulfonic acid
CID 2738126
2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonic acid
CID 3149146
1H-Benzimidazole-5-sulfonic acid, 2,3-dihydro-2-thioxo-, sodium salt, hydrate (1:1:2)
CID 23676756
N-butyl-2-sulfanyl-1H-1,3-benzodiazole-6-sulfonamide
CID 2363797
1-methyl-2-sulfanyl-1H-1,3-benzodiazole-5-sulfonamide
CID 4868366
5-[(Prop-2-enylamino)sulfonyl]-3-hydrobenzimidazol-2-one
CID 3151929

Frequently Asked Questions

What is the IUPAC name of sodium 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate?
The IUPAC name of sodium 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate (CID 3745949) is sodium 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate.
What is the SMILES notation for sodium 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate?
The canonical SMILES for sodium 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate is O=S(=O)([O-])c1ccc2[nH]c(=S)[nH]c2c1.[Na+].
What is the InChIKey of sodium 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate?
The InChIKey is AMZPPWFHMNMIEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N2O3S2.Na/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5;/h1-3H,(H2,8,9,13)(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate?
sodium 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate has a molecular weight of 252.25 g/mol, XLogP of -1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate is sourced from PubChem (CID 3745949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).