sodium;1,3-dihydrobenzimidazole-2-thione;hydroxymethanesulfinate;dihydrate

C8H13N2NaO5S2 — CID 174599015

IUPACsodium;1,3-dihydrobenzimidazole-2-thione;hydroxymethanesulfinate;dihydrate
SMILESO.O.O=S([O-])CO.S=c1[nH]c2ccccc2[nH]1.[Na+]
InChIInChI=1S/C7H6N2S.CH4O3S.Na.2H2O/c10-7-8-5-3-1-2-4-6(5)9-7;2-1-5(3)4;;;/h1-4H,(H2,8,9,10);2H,1H2,(H,3,4);;2*1H2/q;;+1;;/p-1
InChIKeyNPFXHHAYYDWRFR-UHFFFAOYSA-M
MW304.33 g/mol
LogP-3.60
Rot. Bonds1

About sodium;1,3-dihydrobenzimidazole-2-thione;hydroxymethanesulfinate;dihydrate

sodium;1,3-dihydrobenzimidazole-2-thione;hydroxymethanesulfinate;dihydrate (PubChem CID 174599015) has the molecular formula C8H13N2NaO5S2 and a molecular weight of 304.33 g/mol. Its IUPAC name is sodium;1,3-dihydrobenzimidazole-2-thione;hydroxymethanesulfinate;dihydrate.

Molecular Properties

Compound Namesodium;1,3-dihydrobenzimidazole-2-thione;hydroxymethanesulfinate;dihydrate
PubChem CID174599015
Molecular FormulaC8H13N2NaO5S2
Molecular Weight304.33 g/mol
Exact Mass304.02
IUPAC Namesodium;1,3-dihydrobenzimidazole-2-thione;hydroxymethanesulfinate;dihydrate
SMILESO.O.O=S([O-])CO.S=c1[nH]c2ccccc2[nH]1.[Na+]
InChIInChI=1S/C7H6N2S.CH4O3S.Na.2H2O/c10-7-8-5-3-1-2-4-6(5)9-7;2-1-5(3)4;;;/h1-4H,(H2,8,9,10);2H,1H2,(H,3,4);;2*1H2/q;;+1;;/p-1
InChIKeyNPFXHHAYYDWRFR-UHFFFAOYSA-M
XLogP-3.60
TPSA154.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 5-3.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;1,3-dihydrobenzimidazole-2-thione;hydroxymethanesulfinate;dihydrate?
The IUPAC name of sodium;1,3-dihydrobenzimidazole-2-thione;hydroxymethanesulfinate;dihydrate (CID 174599015) is sodium;1,3-dihydrobenzimidazole-2-thione;hydroxymethanesulfinate;dihydrate.
What is the SMILES notation for sodium;1,3-dihydrobenzimidazole-2-thione;hydroxymethanesulfinate;dihydrate?
The canonical SMILES for sodium;1,3-dihydrobenzimidazole-2-thione;hydroxymethanesulfinate;dihydrate is O.O.O=S([O-])CO.S=c1[nH]c2ccccc2[nH]1.[Na+].
What is the InChIKey of sodium;1,3-dihydrobenzimidazole-2-thione;hydroxymethanesulfinate;dihydrate?
The InChIKey is NPFXHHAYYDWRFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N2S.CH4O3S.Na.2H2O/c10-7-8-5-3-1-2-4-6(5)9-7;2-1-5(3)4;;;/h1-4H,(H2,8,9,10);2H,1H2,(H,3,4);;2*1H2/q;;+1;;/p-1.
What are the key properties of sodium;1,3-dihydrobenzimidazole-2-thione;hydroxymethanesulfinate;dihydrate?
sodium;1,3-dihydrobenzimidazole-2-thione;hydroxymethanesulfinate;dihydrate has a molecular weight of 304.33 g/mol, XLogP of -3.60, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,3-dihydrobenzimidazole-2-thione;hydroxymethanesulfinate;dihydrate is sourced from PubChem (CID 174599015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).