5-(1H-benzimidazol-2-ylsulfanyl)-3-methylbenzene-1,2-diol

C14H12N2O2S — CID 139213863

IUPAC5-(1H-benzimidazol-2-ylsulfanyl)-3-methylbenzene-1,2-diol
SMILESCc1cc(Sc2nc3ccccc3[nH]2)cc(O)c1O
InChIInChI=1S/C14H12N2O2S/c1-8-6-9(7-12(17)13(8)18)19-14-15-10-4-2-3-5-11(10)16-14/h2-7,17-18H,1H3,(H,15,16)
InChIKeyLVTUGHUJIKZXFR-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.43
Rot. Bonds2

About 5-(1H-benzimidazol-2-ylsulfanyl)-3-methylbenzene-1,2-diol

5-(1H-benzimidazol-2-ylsulfanyl)-3-methylbenzene-1,2-diol (PubChem CID 139213863) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-ylsulfanyl)-3-methylbenzene-1,2-diol.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-ylsulfanyl)-3-methylbenzene-1,2-diol
PubChem CID139213863
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name5-(1H-benzimidazol-2-ylsulfanyl)-3-methylbenzene-1,2-diol
SMILESCc1cc(Sc2nc3ccccc3[nH]2)cc(O)c1O
InChIInChI=1S/C14H12N2O2S/c1-8-6-9(7-12(17)13(8)18)19-14-15-10-4-2-3-5-11(10)16-14/h2-7,17-18H,1H3,(H,15,16)
InChIKeyLVTUGHUJIKZXFR-UHFFFAOYSA-N
XLogP3.43
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-difluorophenyl)sulfanyl-1H-benzimidazole
CID 177375670
6-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-1H-benzimidazole
CID 71321593
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1H-benzimidazole
CID 779801
1H-benzimidazol-2-yl thiohypoiodite
CID 142014861
[3-(1H-benzimidazol-2-ylsulfanyl)-5-fluorophenyl]methanamine
CID 102818646
3-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2H-furan-2-carboxylic acid
CID 18758516
2-amino-4-(1H-benzimidazol-2-ylsulfanyl)benzenesulfonamide
CID 79466724
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
1-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]propan-2-amine
CID 63819118
6-(1H-benzimidazol-2-ylsulfanyl)-N,2-dimethylpyrimidin-4-amine
CID 80883058
4-(1H-benzimidazol-2-ylsulfanyl)-N,6-dimethylpyrimidin-2-amine
CID 80883757
2-[4-(benzenesulfonyl)phenyl]sulfanyl-1H-benzimidazole
CID 23735300

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-ylsulfanyl)-3-methylbenzene-1,2-diol?
The IUPAC name of 5-(1H-benzimidazol-2-ylsulfanyl)-3-methylbenzene-1,2-diol (CID 139213863) is 5-(1H-benzimidazol-2-ylsulfanyl)-3-methylbenzene-1,2-diol.
What is the SMILES notation for 5-(1H-benzimidazol-2-ylsulfanyl)-3-methylbenzene-1,2-diol?
The canonical SMILES for 5-(1H-benzimidazol-2-ylsulfanyl)-3-methylbenzene-1,2-diol is Cc1cc(Sc2nc3ccccc3[nH]2)cc(O)c1O.
What is the InChIKey of 5-(1H-benzimidazol-2-ylsulfanyl)-3-methylbenzene-1,2-diol?
The InChIKey is LVTUGHUJIKZXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-8-6-9(7-12(17)13(8)18)19-14-15-10-4-2-3-5-11(10)16-14/h2-7,17-18H,1H3,(H,15,16).
What are the key properties of 5-(1H-benzimidazol-2-ylsulfanyl)-3-methylbenzene-1,2-diol?
5-(1H-benzimidazol-2-ylsulfanyl)-3-methylbenzene-1,2-diol has a molecular weight of 272.33 g/mol, XLogP of 3.43, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-ylsulfanyl)-3-methylbenzene-1,2-diol is sourced from PubChem (CID 139213863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).