1H-benzimidazole-2-sulfinate

C7H5N2O2S- — CID 23000784

IUPAC1H-benzimidazole-2-sulfinate
SMILESO=S([O-])c1nc2ccccc2[nH]1
InChIInChI=1S/C7H6N2O2S/c10-12(11)7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,9)(H,10,11)/p-1
InChIKeyDCAJUUBYKXIDSZ-UHFFFAOYSA-M
MW181.20 g/mol
LogP0.80
Rot. Bonds1

About 1H-benzimidazole-2-sulfinate

1H-benzimidazole-2-sulfinate (PubChem CID 23000784) has the molecular formula C7H5N2O2S- and a molecular weight of 181.20 g/mol. Its IUPAC name is 1H-benzimidazole-2-sulfinate.

Molecular Properties

Compound Name1H-benzimidazole-2-sulfinate
PubChem CID23000784
Molecular FormulaC7H5N2O2S-
Molecular Weight181.20 g/mol
Exact Mass181.01
IUPAC Name1H-benzimidazole-2-sulfinate
SMILESO=S([O-])c1nc2ccccc2[nH]1
InChIInChI=1S/C7H6N2O2S/c10-12(11)7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,9)(H,10,11)/p-1
InChIKeyDCAJUUBYKXIDSZ-UHFFFAOYSA-M
XLogP0.80
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole
CID 67700268
2-[(5-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 70405457
N-cyclohexyl-1H-benzimidazole-2-sulfinamide
CID 156779597
5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate
CID 22394087
2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate
CID 22394066
1H-benzimidazol-2-ylsulfinyl(pyridin-2-yl)methanol
CID 90177935
2-(1H-benzimidazol-2-ylsulfinyl)-3-methylaniline
CID 67817601
2-pyrrolidin-3-ylsulfinyl-1H-benzimidazole;hydrochloride
CID 71646008
2-(1H-benzimidazol-2-yloxy)-1H-benzimidazole
CID 21195904
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline
CID 14064700
2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1H-benzimidazole
CID 97166285
2-[1-(1H-benzimidazol-2-ylsulfinyl)ethyl]-N,N-dimethylaniline
CID 67904088

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole-2-sulfinate?
The IUPAC name of 1H-benzimidazole-2-sulfinate (CID 23000784) is 1H-benzimidazole-2-sulfinate.
What is the SMILES notation for 1H-benzimidazole-2-sulfinate?
The canonical SMILES for 1H-benzimidazole-2-sulfinate is O=S([O-])c1nc2ccccc2[nH]1.
What is the InChIKey of 1H-benzimidazole-2-sulfinate?
The InChIKey is DCAJUUBYKXIDSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N2O2S/c10-12(11)7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,9)(H,10,11)/p-1.
What are the key properties of 1H-benzimidazole-2-sulfinate?
1H-benzimidazole-2-sulfinate has a molecular weight of 181.20 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole-2-sulfinate is sourced from PubChem (CID 23000784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).