1-(3,4-dihydroxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

C14H14N2O3S — CID 715454

IUPAC1-(3,4-dihydroxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)n1
InChIInChI=1S/C14H14N2O3S/c1-8-5-9(2)16-14(15-8)20-7-13(19)10-3-4-11(17)12(18)6-10/h3-6,17-18H,7H2,1-2H3
InChIKeyJQXFBAGVXOGSNK-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.48
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

1-(3,4-dihydroxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 715454) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID715454
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)n1
InChIInChI=1S/C14H14N2O3S/c1-8-5-9(2)16-14(15-8)20-7-13(19)10-3-4-11(17)12(18)6-10/h3-6,17-18H,7H2,1-2H3
InChIKeyJQXFBAGVXOGSNK-UHFFFAOYSA-N
XLogP2.48
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.48
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-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (CID 715454) is 1-(3,4-dihydroxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is Cc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)n1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is JQXFBAGVXOGSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-8-5-9(2)16-14(15-8)20-7-13(19)10-3-4-11(17)12(18)6-10/h3-6,17-18H,7H2,1-2H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 290.34 g/mol, XLogP of 2.48, 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-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 715454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).