2-methoxy-3H-benzimidazole-5-thiol

C8H8N2OS — CID 131052875

IUPAC2-methoxy-3H-benzimidazole-5-thiol
SMILESCOc1nc2ccc(S)cc2[nH]1
InChIInChI=1S/C8H8N2OS/c1-11-8-9-6-3-2-5(12)4-7(6)10-8/h2-4,12H,1H3,(H,9,10)
InChIKeyFXUYPFVROLFIBJ-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.86
Rot. Bonds1

About 2-methoxy-3H-benzimidazole-5-thiol

2-methoxy-3H-benzimidazole-5-thiol (PubChem CID 131052875) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 2-methoxy-3H-benzimidazole-5-thiol.

Molecular Properties

Compound Name2-methoxy-3H-benzimidazole-5-thiol
PubChem CID131052875
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name2-methoxy-3H-benzimidazole-5-thiol
SMILESCOc1nc2ccc(S)cc2[nH]1
InChIInChI=1S/C8H8N2OS/c1-11-8-9-6-3-2-5(12)4-7(6)10-8/h2-4,12H,1H3,(H,9,10)
InChIKeyFXUYPFVROLFIBJ-UHFFFAOYSA-N
XLogP1.86
TPSA37.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3H-benzimidazole-5-thiol
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5-chloro-6-fluoro-2-methoxy-1H-benzimidazole
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2-phenyl-3H-benzimidazole-5-thiol
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N-(2-methoxy-3H-benzimidazol-5-yl)cyclopropanecarboxamide
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sodium 6-sulfanyl-1H-benzimidazole-2-sulfonate
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3-methoxyquinoline-7-thiol
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2-ethoxy-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-benzimidazole
CID 141365235
2-quinolin-7-yl-3H-benzimidazole-5-thiol
CID 142343684
6-methoxy-N-methyl-1H-benzimidazol-2-amine
CID 82562601
2-tert-butyl-6-methoxy-1H-benzimidazole
CID 58861925
5-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-methoxy-1H-imidazo[4,5-b]pyridine
CID 141372570

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3H-benzimidazole-5-thiol?
The IUPAC name of 2-methoxy-3H-benzimidazole-5-thiol (CID 131052875) is 2-methoxy-3H-benzimidazole-5-thiol.
What is the SMILES notation for 2-methoxy-3H-benzimidazole-5-thiol?
The canonical SMILES for 2-methoxy-3H-benzimidazole-5-thiol is COc1nc2ccc(S)cc2[nH]1.
What is the InChIKey of 2-methoxy-3H-benzimidazole-5-thiol?
The InChIKey is FXUYPFVROLFIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c1-11-8-9-6-3-2-5(12)4-7(6)10-8/h2-4,12H,1H3,(H,9,10).
What are the key properties of 2-methoxy-3H-benzimidazole-5-thiol?
2-methoxy-3H-benzimidazole-5-thiol has a molecular weight of 180.23 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3H-benzimidazole-5-thiol is sourced from PubChem (CID 131052875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).