[2-(2-oxopropylsulfanyl)-3-pyridinyl] acetate

C10H11NO3S — CID 155587288

IUPAC[2-(2-oxopropylsulfanyl)-3-pyridinyl] acetate
SMILESCC(=O)CSc1ncccc1OC(C)=O
InChIInChI=1S/C10H11NO3S/c1-7(12)6-15-10-9(14-8(2)13)4-3-5-11-10/h3-5H,6H2,1-2H3
InChIKeyQIFITFBFHMBKOH-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.69
Rot. Bonds4

About [2-(2-oxopropylsulfanyl)-3-pyridinyl] acetate

[2-(2-oxopropylsulfanyl)-3-pyridinyl] acetate (PubChem CID 155587288) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is [2-(2-oxopropylsulfanyl)-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2-(2-oxopropylsulfanyl)-3-pyridinyl] acetate
PubChem CID155587288
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name[2-(2-oxopropylsulfanyl)-3-pyridinyl] acetate
SMILESCC(=O)CSc1ncccc1OC(C)=O
InChIInChI=1S/C10H11NO3S/c1-7(12)6-15-10-9(14-8(2)13)4-3-5-11-10/h3-5H,6H2,1-2H3
InChIKeyQIFITFBFHMBKOH-UHFFFAOYSA-N
XLogP1.69
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-oxopropylsulfanyl)-3-pyridinyl] acetate?
The IUPAC name of [2-(2-oxopropylsulfanyl)-3-pyridinyl] acetate (CID 155587288) is [2-(2-oxopropylsulfanyl)-3-pyridinyl] acetate.
What is the SMILES notation for [2-(2-oxopropylsulfanyl)-3-pyridinyl] acetate?
The canonical SMILES for [2-(2-oxopropylsulfanyl)-3-pyridinyl] acetate is CC(=O)CSc1ncccc1OC(C)=O.
What is the InChIKey of [2-(2-oxopropylsulfanyl)-3-pyridinyl] acetate?
The InChIKey is QIFITFBFHMBKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-7(12)6-15-10-9(14-8(2)13)4-3-5-11-10/h3-5H,6H2,1-2H3.
What are the key properties of [2-(2-oxopropylsulfanyl)-3-pyridinyl] acetate?
[2-(2-oxopropylsulfanyl)-3-pyridinyl] acetate has a molecular weight of 225.27 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-oxopropylsulfanyl)-3-pyridinyl] acetate is sourced from PubChem (CID 155587288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).