2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone

C15H12N2O3S — CID 4206177

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(CSc1nc2ccccc2[nH]1)c1ccc(O)c(O)c1
InChIInChI=1S/C15H12N2O3S/c18-12-6-5-9(7-13(12)19)14(20)8-21-15-16-10-3-1-2-4-11(10)17-15/h1-7,18-19H,8H2,(H,16,17)
InChIKeyNVYSVDRYESXWBD-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.95
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone

2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 4206177) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID4206177
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(CSc1nc2ccccc2[nH]1)c1ccc(O)c(O)c1
InChIInChI=1S/C15H12N2O3S/c18-12-6-5-9(7-13(12)19)14(20)8-21-15-16-10-3-1-2-4-11(10)17-15/h1-7,18-19H,8H2,(H,16,17)
InChIKeyNVYSVDRYESXWBD-UHFFFAOYSA-N
XLogP2.95
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone (CID 4206177) is 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone is O=C(CSc1nc2ccccc2[nH]1)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is NVYSVDRYESXWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c18-12-6-5-9(7-13(12)19)14(20)8-21-15-16-10-3-1-2-4-11(10)17-15/h1-7,18-19H,8H2,(H,16,17).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone?
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 300.34 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 4206177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).