1-(3,4-dihydroxyphenyl)-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone

C14H13NO3S — CID 47230968

IUPAC1-(3,4-dihydroxyphenyl)-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone
SMILESCc1ccc(SCC(=O)c2ccc(O)c(O)c2)nc1
InChIInChI=1S/C14H13NO3S/c1-9-2-5-14(15-7-9)19-8-13(18)10-3-4-11(16)12(17)6-10/h2-7,16-17H,8H2,1H3
InChIKeyAKGBXJOLUPHFTD-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.78
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone

1-(3,4-dihydroxyphenyl)-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone (PubChem CID 47230968) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone
PubChem CID47230968
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone
SMILESCc1ccc(SCC(=O)c2ccc(O)c(O)c2)nc1
InChIInChI=1S/C14H13NO3S/c1-9-2-5-14(15-7-9)19-8-13(18)10-3-4-11(16)12(17)6-10/h2-7,16-17H,8H2,1H3
InChIKeyAKGBXJOLUPHFTD-UHFFFAOYSA-N
XLogP2.78
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.78
H-Bond Donors ≤ 52
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-[(5-methyl-2-pyridinyl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone (CID 47230968) is 1-(3,4-dihydroxyphenyl)-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone is Cc1ccc(SCC(=O)c2ccc(O)c(O)c2)nc1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone?
The InChIKey is AKGBXJOLUPHFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-9-2-5-14(15-7-9)19-8-13(18)10-3-4-11(16)12(17)6-10/h2-7,16-17H,8H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone has a molecular weight of 275.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone is sourced from PubChem (CID 47230968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).