2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonic acid

C7H6N2O3S2 — CID 2738126

IUPAC2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C7H6N2O3S2/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)
InChIKeyLLOAINVMNYBDNR-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.47
Rot. Bonds1

About 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonic acid

2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonic acid (PubChem CID 2738126) has the molecular formula C7H6N2O3S2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonic acid
PubChem CID2738126
Molecular FormulaC7H6N2O3S2
Molecular Weight230.27 g/mol
Exact Mass229.98
IUPAC Name2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C7H6N2O3S2/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)
InChIKeyLLOAINVMNYBDNR-UHFFFAOYSA-N
XLogP1.47
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonic acid?
The IUPAC name of 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonic acid (CID 2738126) is 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonic acid.
What is the SMILES notation for 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonic acid?
The canonical SMILES for 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonic acid is O=S(=O)(O)c1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonic acid?
The InChIKey is LLOAINVMNYBDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3S2/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).
What are the key properties of 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonic acid?
2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonic acid has a molecular weight of 230.27 g/mol, XLogP of 1.47, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonic acid is sourced from PubChem (CID 2738126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).