1-(3,4-dihydroxyphenyl)-2-pyridin-2-ylsulfanylethanone

C13H11NO3S — CID 4259371

IUPAC1-(3,4-dihydroxyphenyl)-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)c1ccc(O)c(O)c1
InChIInChI=1S/C13H11NO3S/c15-10-5-4-9(7-11(10)16)12(17)8-18-13-3-1-2-6-14-13/h1-7,15-16H,8H2
InChIKeyLLBVHNUDZBQSHD-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.47
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-pyridin-2-ylsulfanylethanone

1-(3,4-dihydroxyphenyl)-2-pyridin-2-ylsulfanylethanone (PubChem CID 4259371) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-pyridin-2-ylsulfanylethanone
PubChem CID4259371
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name1-(3,4-dihydroxyphenyl)-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)c1ccc(O)c(O)c1
InChIInChI=1S/C13H11NO3S/c15-10-5-4-9(7-11(10)16)12(17)8-18-13-3-1-2-6-14-13/h1-7,15-16H,8H2
InChIKeyLLBVHNUDZBQSHD-UHFFFAOYSA-N
XLogP2.47
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.47
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-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-pyridin-2-ylsulfanylethanone (CID 4259371) is 1-(3,4-dihydroxyphenyl)-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-pyridin-2-ylsulfanylethanone is O=C(CSc1ccccn1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-pyridin-2-ylsulfanylethanone?
The InChIKey is LLBVHNUDZBQSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c15-10-5-4-9(7-11(10)16)12(17)8-18-13-3-1-2-6-14-13/h1-7,15-16H,8H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-pyridin-2-ylsulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-pyridin-2-ylsulfanylethanone has a molecular weight of 261.30 g/mol, XLogP of 2.47, 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-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 4259371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).