1-(3,4-dihydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone

C12H12N2O3S — CID 747227

IUPAC1-(3,4-dihydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H12N2O3S/c1-14-5-4-13-12(14)18-7-11(17)8-2-3-9(15)10(16)6-8/h2-6,15-16H,7H2,1H3
InChIKeyPKFNSXALROMBRG-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.81
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone

1-(3,4-dihydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone (PubChem CID 747227) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
PubChem CID747227
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H12N2O3S/c1-14-5-4-13-12(14)18-7-11(17)8-2-3-9(15)10(16)6-8/h2-6,15-16H,7H2,1H3
InChIKeyPKFNSXALROMBRG-UHFFFAOYSA-N
XLogP1.81
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1-methylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone (CID 747227) is 1-(3,4-dihydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone is Cn1ccnc1SCC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The InChIKey is PKFNSXALROMBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-14-5-4-13-12(14)18-7-11(17)8-2-3-9(15)10(16)6-8/h2-6,15-16H,7H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone has a molecular weight of 264.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 747227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).