2-(oxan-4-ylsulfanyl)-3H-benzimidazol-5-ol

C12H14N2O2S — CID 84617416

IUPAC2-(oxan-4-ylsulfanyl)-3H-benzimidazol-5-ol
SMILESOc1ccc2nc(SC3CCOCC3)[nH]c2c1
InChIInChI=1S/C12H14N2O2S/c15-8-1-2-10-11(7-8)14-12(13-10)17-9-3-5-16-6-4-9/h1-2,7,9,15H,3-6H2,(H,13,14)
InChIKeyWUKCCJUDUYDOCT-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.54
Rot. Bonds2

About 2-(oxan-4-ylsulfanyl)-3H-benzimidazol-5-ol

2-(oxan-4-ylsulfanyl)-3H-benzimidazol-5-ol (PubChem CID 84617416) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(oxan-4-ylsulfanyl)-3H-benzimidazol-5-ol.

Molecular Properties

Compound Name2-(oxan-4-ylsulfanyl)-3H-benzimidazol-5-ol
PubChem CID84617416
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-(oxan-4-ylsulfanyl)-3H-benzimidazol-5-ol
SMILESOc1ccc2nc(SC3CCOCC3)[nH]c2c1
InChIInChI=1S/C12H14N2O2S/c15-8-1-2-10-11(7-8)14-12(13-10)17-9-3-5-16-6-4-9/h1-2,7,9,15H,3-6H2,(H,13,14)
InChIKeyWUKCCJUDUYDOCT-UHFFFAOYSA-N
XLogP2.54
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-prop-2-ynylsulfanyl-3H-benzimidazol-5-ol
CID 84617405
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]cyclohexan-1-amine
CID 55114980
2-(azetidin-3-ylsulfanyl)-3H-benzimidazol-5-amine
CID 112645841
2-(2-fluoropropylsulfanyl)-3H-benzimidazol-5-ol
CID 84617418
2-[2-(dimethylamino)ethylsulfanyl]-3H-benzimidazol-5-ol
CID 84617398
2-[amino(cyclopropyl)methyl]-3H-benzimidazol-5-ol
CID 81432300
(3R)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one
CID 7247501
2-(2-methyloxolan-3-yl)sulfanyl-3H-benzimidazol-5-amine
CID 107747619
6-methoxy-2-pyrrolidin-3-ylsulfanyl-1H-benzimidazole
CID 62328459
2-[3-(dimethylamino)propylsulfanyl]-3H-benzimidazol-5-ol
CID 84617400
2-(1-morpholin-4-ylethyl)-3H-benzimidazol-5-ol
CID 82336117
trans-(1R,2R)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentan-1-ol
CID 102735731

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylsulfanyl)-3H-benzimidazol-5-ol?
The IUPAC name of 2-(oxan-4-ylsulfanyl)-3H-benzimidazol-5-ol (CID 84617416) is 2-(oxan-4-ylsulfanyl)-3H-benzimidazol-5-ol.
What is the SMILES notation for 2-(oxan-4-ylsulfanyl)-3H-benzimidazol-5-ol?
The canonical SMILES for 2-(oxan-4-ylsulfanyl)-3H-benzimidazol-5-ol is Oc1ccc2nc(SC3CCOCC3)[nH]c2c1.
What is the InChIKey of 2-(oxan-4-ylsulfanyl)-3H-benzimidazol-5-ol?
The InChIKey is WUKCCJUDUYDOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c15-8-1-2-10-11(7-8)14-12(13-10)17-9-3-5-16-6-4-9/h1-2,7,9,15H,3-6H2,(H,13,14).
What are the key properties of 2-(oxan-4-ylsulfanyl)-3H-benzimidazol-5-ol?
2-(oxan-4-ylsulfanyl)-3H-benzimidazol-5-ol has a molecular weight of 250.32 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylsulfanyl)-3H-benzimidazol-5-ol is sourced from PubChem (CID 84617416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).