2-(pyridin-4-ylmethylsulfanyl)propyl acetate

C11H15NO2S — CID 54460562

IUPAC2-(pyridin-4-ylmethylsulfanyl)propyl acetate
SMILESCC(=O)OCC(C)SCc1ccncc1
InChIInChI=1S/C11H15NO2S/c1-9(7-14-10(2)13)15-8-11-3-5-12-6-4-11/h3-6,9H,7-8H2,1-2H3
InChIKeyXBHXLDOMGMOKBM-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.27
Rot. Bonds5

About 2-(pyridin-4-ylmethylsulfanyl)propyl acetate

2-(pyridin-4-ylmethylsulfanyl)propyl acetate (PubChem CID 54460562) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylsulfanyl)propyl acetate.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylsulfanyl)propyl acetate
PubChem CID54460562
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-(pyridin-4-ylmethylsulfanyl)propyl acetate
SMILESCC(=O)OCC(C)SCc1ccncc1
InChIInChI=1S/C11H15NO2S/c1-9(7-14-10(2)13)15-8-11-3-5-12-6-4-11/h3-6,9H,7-8H2,1-2H3
InChIKeyXBHXLDOMGMOKBM-UHFFFAOYSA-N
XLogP2.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylsulfanylpropyl acetate
CID 15563434
(3R)-3-methyl-4-pyridin-4-ylbutan-2-one
CID 130031436
S-methyl (2S)-2-amino-3-pyridin-4-ylpropanethioate
CID 167273372
disodium;methanolate;2-phenyl-2-(pyridin-4-ylmethylsulfanyl)acetate
CID 159730003
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
[4-(propan-2-ylsulfanylmethyl)phenyl] acetate
CID 164769807
3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentanamide
CID 87044822
pyridin-3-yl (3S)-3-benzylsulfanylbutanoate
CID 135044758
methyl (2S)-2-(pyridin-4-ylmethylamino)propanoate
CID 43230288
methyl 2-(pyridin-4-ylmethoxy)propanoate
CID 83213951
methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate
CID 62551773
2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 133244520

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylsulfanyl)propyl acetate?
The IUPAC name of 2-(pyridin-4-ylmethylsulfanyl)propyl acetate (CID 54460562) is 2-(pyridin-4-ylmethylsulfanyl)propyl acetate.
What is the SMILES notation for 2-(pyridin-4-ylmethylsulfanyl)propyl acetate?
The canonical SMILES for 2-(pyridin-4-ylmethylsulfanyl)propyl acetate is CC(=O)OCC(C)SCc1ccncc1.
What is the InChIKey of 2-(pyridin-4-ylmethylsulfanyl)propyl acetate?
The InChIKey is XBHXLDOMGMOKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-9(7-14-10(2)13)15-8-11-3-5-12-6-4-11/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-(pyridin-4-ylmethylsulfanyl)propyl acetate?
2-(pyridin-4-ylmethylsulfanyl)propyl acetate has a molecular weight of 225.31 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylsulfanyl)propyl acetate is sourced from PubChem (CID 54460562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).