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

C11H10N2O3S — CID 10729333

IUPAC1-(3,4-dihydroxyphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1ncc[nH]1)c1ccc(O)c(O)c1
InChIInChI=1S/C11H10N2O3S/c14-8-2-1-7(5-9(8)15)10(16)6-17-11-12-3-4-13-11/h1-5,14-15H,6H2,(H,12,13)
InChIKeySSPCWUIQFXHRRB-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.80
Rot. Bonds4

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

1-(3,4-dihydroxyphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone (PubChem CID 10729333) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone
PubChem CID10729333
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1ncc[nH]1)c1ccc(O)c(O)c1
InChIInChI=1S/C11H10N2O3S/c14-8-2-1-7(5-9(8)15)10(16)6-17-11-12-3-4-13-11/h1-5,14-15H,6H2,(H,12,13)
InChIKeySSPCWUIQFXHRRB-UHFFFAOYSA-N
XLogP1.80
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.80
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 1-(3,4-dihydroxyphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone (CID 10729333) is 1-(3,4-dihydroxyphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone is O=C(CSc1ncc[nH]1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone?
The InChIKey is SSPCWUIQFXHRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c14-8-2-1-7(5-9(8)15)10(16)6-17-11-12-3-4-13-11/h1-5,14-15H,6H2,(H,12,13).
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone?
1-(3,4-dihydroxyphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone has a molecular weight of 250.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 10729333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).