1-sulfanylbenzimidazole-2-sulfonic acid

C7H6N2O3S2 — CID 87241928

IUPAC1-sulfanylbenzimidazole-2-sulfonic acid
SMILESO=S(=O)(O)c1nc2ccccc2n1S
InChIInChI=1S/C7H6N2O3S2/c10-14(11,12)7-8-5-3-1-2-4-6(5)9(7)13/h1-4,13H,(H,10,11,12)
InChIKeyGDEINVHHYKUIDB-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.98
Rot. Bonds1

About 1-sulfanylbenzimidazole-2-sulfonic acid

1-sulfanylbenzimidazole-2-sulfonic acid (PubChem CID 87241928) has the molecular formula C7H6N2O3S2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-sulfanylbenzimidazole-2-sulfonic acid.

Molecular Properties

Compound Name1-sulfanylbenzimidazole-2-sulfonic acid
PubChem CID87241928
Molecular FormulaC7H6N2O3S2
Molecular Weight230.27 g/mol
Exact Mass229.98
IUPAC Name1-sulfanylbenzimidazole-2-sulfonic acid
SMILESO=S(=O)(O)c1nc2ccccc2n1S
InChIInChI=1S/C7H6N2O3S2/c10-14(11,12)7-8-5-3-1-2-4-6(5)9(7)13/h1-4,13H,(H,10,11,12)
InChIKeyGDEINVHHYKUIDB-UHFFFAOYSA-N
XLogP0.98
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-phenylbenzimidazole-2-sulfonic acid
CID 2772410
1-phenacylbenzimidazole-2-sulfonic acid
CID 142758042
sodium 1-methylbenzimidazole-2-sulfonate
CID 16637177
1-propan-2-ylbenzimidazole-2-sulfonate
CID 7853257
4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one
CID 30906910
chloro-(1,3-dichloroquinoxalin-2-ylidene)-hydroxy-oxo-λ6-sulfane
CID 57103382
1-ethyl-2-(tribromomethylsulfonyl)benzimidazole
CID 20741068
quinoxaline-2-sulfonic acid;hydrochloride
CID 174889444
1-(1-methylsulfonylbenzimidazol-2-yl)ethanone
CID 19256624
1-[(2R)-butan-2-yl]benzimidazole-2-sulfonate
CID 7954379
1-hydroxybenzotriazole;methanesulfonic acid
CID 23179795
sodium;hydride;phenazine-1-sulfonic acid
CID 174984753

Frequently Asked Questions

What is the IUPAC name of 1-sulfanylbenzimidazole-2-sulfonic acid?
The IUPAC name of 1-sulfanylbenzimidazole-2-sulfonic acid (CID 87241928) is 1-sulfanylbenzimidazole-2-sulfonic acid.
What is the SMILES notation for 1-sulfanylbenzimidazole-2-sulfonic acid?
The canonical SMILES for 1-sulfanylbenzimidazole-2-sulfonic acid is O=S(=O)(O)c1nc2ccccc2n1S.
What is the InChIKey of 1-sulfanylbenzimidazole-2-sulfonic acid?
The InChIKey is GDEINVHHYKUIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3S2/c10-14(11,12)7-8-5-3-1-2-4-6(5)9(7)13/h1-4,13H,(H,10,11,12).
What are the key properties of 1-sulfanylbenzimidazole-2-sulfonic acid?
1-sulfanylbenzimidazole-2-sulfonic acid has a molecular weight of 230.27 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylbenzimidazole-2-sulfonic acid is sourced from PubChem (CID 87241928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).