methyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate

C12H15NO3S — CID 83118718

IUPACmethyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1ccc(C(C)=O)nc1
InChIInChI=1S/C12H15NO3S/c1-8(6-12(15)16-3)17-10-4-5-11(9(2)14)13-7-10/h4-5,7-8H,6H2,1-3H3
InChIKeyFDTQYYNENOPXJP-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.33
Rot. Bonds5

About methyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate

methyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate (PubChem CID 83118718) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate
PubChem CID83118718
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Namemethyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1ccc(C(C)=O)nc1
InChIInChI=1S/C12H15NO3S/c1-8(6-12(15)16-3)17-10-4-5-11(9(2)14)13-7-10/h4-5,7-8H,6H2,1-3H3
InChIKeyFDTQYYNENOPXJP-UHFFFAOYSA-N
XLogP2.33
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-phenylsulfanylbutanoate
CID 10750953
5-butan-2-ylsulfanylpyridine-2-carboxylic acid
CID 115491202
methyl 3-[(5-amino-2-pyridinyl)sulfanyl]butanoate
CID 61318239
methyl 3-(4-amino-3-chlorophenyl)sulfanylbutanoate
CID 79149263
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate
CID 4992492
methyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate
CID 114474956
methyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate
CID 103670630
methyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574109
methyl 3-[(2-oxo-1H-pyrazin-3-yl)sulfanyl]butanoate
CID 114570709
methyl 3-furo[3,2-c]pyridin-4-ylsulfanylbutanoate
CID 106535038
1-(5-pentylsulfanyl-2-pyridinyl)ethanone
CID 107750438
methyl 3-(2-methylfuran-3-yl)sulfanylbutanoate
CID 107779007

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate?
The IUPAC name of methyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate (CID 83118718) is methyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate?
The canonical SMILES for methyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate is COC(=O)CC(C)Sc1ccc(C(C)=O)nc1.
What is the InChIKey of methyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate?
The InChIKey is FDTQYYNENOPXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-8(6-12(15)16-3)17-10-4-5-11(9(2)14)13-7-10/h4-5,7-8H,6H2,1-3H3.
What are the key properties of methyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate?
methyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate has a molecular weight of 253.32 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate is sourced from PubChem (CID 83118718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).