6-aminosulfanyl-1H-benzimidazole-2-sulfinic acid;toluene

C14H15N3O2S2 — CID 144728341

IUPAC6-aminosulfanyl-1H-benzimidazole-2-sulfinic acid;toluene
SMILESCc1ccccc1.NSc1ccc2nc(S(=O)O)[nH]c2c1
InChIInChI=1S/C7H7N3O2S2.C7H8/c8-13-4-1-2-5-6(3-4)10-7(9-5)14(11)12;1-7-5-3-2-4-6-7/h1-3H,8H2,(H,9,10)(H,11,12);2-6H,1H3
InChIKeyBMWADZOTEMLOAJ-UHFFFAOYSA-N
MW321.43 g/mol
LogP3.10
Rot. Bonds2

About 6-aminosulfanyl-1H-benzimidazole-2-sulfinic acid;toluene

6-aminosulfanyl-1H-benzimidazole-2-sulfinic acid;toluene (PubChem CID 144728341) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 6-aminosulfanyl-1H-benzimidazole-2-sulfinic acid;toluene.

Molecular Properties

Compound Name6-aminosulfanyl-1H-benzimidazole-2-sulfinic acid;toluene
PubChem CID144728341
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name6-aminosulfanyl-1H-benzimidazole-2-sulfinic acid;toluene
SMILESCc1ccccc1.NSc1ccc2nc(S(=O)O)[nH]c2c1
InChIInChI=1S/C7H7N3O2S2.C7H8/c8-13-4-1-2-5-6(3-4)10-7(9-5)14(11)12;1-7-5-3-2-4-6-7/h1-3H,8H2,(H,9,10)(H,11,12);2-6H,1H3
InChIKeyBMWADZOTEMLOAJ-UHFFFAOYSA-N
XLogP3.10
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;S-(2-methyl-3H-benzimidazol-5-yl)thiohydroxylamine
CID 156727544
2-methyl-6-(4-methylphenyl)sulfanyl-1H-benzimidazole
CID 170127062
methyl-[6-(3-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 54526417
3-[(6-aminosulfanyl-1H-benzimidazol-2-yl)amino]phenol
CID 142335295
3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid
CID 116852883
methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 23190345
4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic acid
CID 62875595
4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052609
6-methyl-2-[(R)-[(1R)-1-pyridin-2-ylethyl]sulfinyl]-1H-benzimidazole
CID 124507869
6-methyl-2-[(S)-[(1R)-1-pyridin-2-ylethyl]sulfinyl]-1H-benzimidazole
CID 124507868
(6-methyl-1H-benzimidazol-2-yl)-phenylmethanone
CID 57126569
2-[(4-methylphenoxy)methyl]-3H-benzimidazole-5-carboxylic acid
CID 84756425

Frequently Asked Questions

What is the IUPAC name of 6-aminosulfanyl-1H-benzimidazole-2-sulfinic acid;toluene?
The IUPAC name of 6-aminosulfanyl-1H-benzimidazole-2-sulfinic acid;toluene (CID 144728341) is 6-aminosulfanyl-1H-benzimidazole-2-sulfinic acid;toluene.
What is the SMILES notation for 6-aminosulfanyl-1H-benzimidazole-2-sulfinic acid;toluene?
The canonical SMILES for 6-aminosulfanyl-1H-benzimidazole-2-sulfinic acid;toluene is Cc1ccccc1.NSc1ccc2nc(S(=O)O)[nH]c2c1.
What is the InChIKey of 6-aminosulfanyl-1H-benzimidazole-2-sulfinic acid;toluene?
The InChIKey is BMWADZOTEMLOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2S2.C7H8/c8-13-4-1-2-5-6(3-4)10-7(9-5)14(11)12;1-7-5-3-2-4-6-7/h1-3H,8H2,(H,9,10)(H,11,12);2-6H,1H3.
What are the key properties of 6-aminosulfanyl-1H-benzimidazole-2-sulfinic acid;toluene?
6-aminosulfanyl-1H-benzimidazole-2-sulfinic acid;toluene has a molecular weight of 321.43 g/mol, XLogP of 3.10, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminosulfanyl-1H-benzimidazole-2-sulfinic acid;toluene is sourced from PubChem (CID 144728341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).