1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylethanone

C14H11NO3S — CID 686441

IUPAC1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H11NO3S/c16-11(8-19-14-3-1-2-6-15-14)10-4-5-12-13(7-10)18-9-17-12/h1-7H,8-9H2
InChIKeyOXLNDAHKKVDTBC-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.79
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylethanone

1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylethanone (PubChem CID 686441) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylethanone
PubChem CID686441
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H11NO3S/c16-11(8-19-14-3-1-2-6-15-14)10-4-5-12-13(7-10)18-9-17-12/h1-7H,8-9H2
InChIKeyOXLNDAHKKVDTBC-UHFFFAOYSA-N
XLogP2.79
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylethanone (CID 686441) is 1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylethanone is O=C(CSc1ccccn1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylethanone?
The InChIKey is OXLNDAHKKVDTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c16-11(8-19-14-3-1-2-6-15-14)10-4-5-12-13(7-10)18-9-17-12/h1-7H,8-9H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylethanone?
1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylethanone has a molecular weight of 273.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 686441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).