(5-sulfanyl-1H-benzimidazol-4-yl)methanol

C8H8N2OS — CID 130981798

IUPAC(5-sulfanyl-1H-benzimidazol-4-yl)methanol
SMILESOCc1c(S)ccc2[nH]cnc12
InChIInChI=1S/C8H8N2OS/c11-3-5-7(12)2-1-6-8(5)10-4-9-6/h1-2,4,11-12H,3H2,(H,9,10)
InChIKeyQDXHHLJQBWXDPH-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.34
Rot. Bonds1

About (5-sulfanyl-1H-benzimidazol-4-yl)methanol

(5-sulfanyl-1H-benzimidazol-4-yl)methanol (PubChem CID 130981798) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is (5-sulfanyl-1H-benzimidazol-4-yl)methanol.

Molecular Properties

Compound Name(5-sulfanyl-1H-benzimidazol-4-yl)methanol
PubChem CID130981798
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name(5-sulfanyl-1H-benzimidazol-4-yl)methanol
SMILESOCc1c(S)ccc2[nH]cnc12
InChIInChI=1S/C8H8N2OS/c11-3-5-7(12)2-1-6-8(5)10-4-9-6/h1-2,4,11-12H,3H2,(H,9,10)
InChIKeyQDXHHLJQBWXDPH-UHFFFAOYSA-N
XLogP1.34
TPSA48.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-sulfanyl-1H-benzimidazol-4-yl)methanol?
The IUPAC name of (5-sulfanyl-1H-benzimidazol-4-yl)methanol (CID 130981798) is (5-sulfanyl-1H-benzimidazol-4-yl)methanol.
What is the SMILES notation for (5-sulfanyl-1H-benzimidazol-4-yl)methanol?
The canonical SMILES for (5-sulfanyl-1H-benzimidazol-4-yl)methanol is OCc1c(S)ccc2[nH]cnc12.
What is the InChIKey of (5-sulfanyl-1H-benzimidazol-4-yl)methanol?
The InChIKey is QDXHHLJQBWXDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c11-3-5-7(12)2-1-6-8(5)10-4-9-6/h1-2,4,11-12H,3H2,(H,9,10).
What are the key properties of (5-sulfanyl-1H-benzimidazol-4-yl)methanol?
(5-sulfanyl-1H-benzimidazol-4-yl)methanol has a molecular weight of 180.23 g/mol, XLogP of 1.34, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-sulfanyl-1H-benzimidazol-4-yl)methanol is sourced from PubChem (CID 130981798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).