4-methoxy-6-(2-oxopropylsulfanylmethyl)pyran-2-one

C10H12O4S — CID 14594799

IUPAC4-methoxy-6-(2-oxopropylsulfanylmethyl)pyran-2-one
SMILESCOc1cc(CSCC(C)=O)oc(=O)c1
InChIInChI=1S/C10H12O4S/c1-7(11)5-15-6-9-3-8(13-2)4-10(12)14-9/h3-4H,5-6H2,1-2H3
InChIKeyYDLQBPYIJCLAPC-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.47
Rot. Bonds5

About 4-methoxy-6-(2-oxopropylsulfanylmethyl)pyran-2-one

4-methoxy-6-(2-oxopropylsulfanylmethyl)pyran-2-one (PubChem CID 14594799) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 4-methoxy-6-(2-oxopropylsulfanylmethyl)pyran-2-one.

Molecular Properties

Compound Name4-methoxy-6-(2-oxopropylsulfanylmethyl)pyran-2-one
PubChem CID14594799
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name4-methoxy-6-(2-oxopropylsulfanylmethyl)pyran-2-one
SMILESCOc1cc(CSCC(C)=O)oc(=O)c1
InChIInChI=1S/C10H12O4S/c1-7(11)5-15-6-9-3-8(13-2)4-10(12)14-9/h3-4H,5-6H2,1-2H3
InChIKeyYDLQBPYIJCLAPC-UHFFFAOYSA-N
XLogP1.47
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methoxy-6-[[(4-methoxy-6-oxopyran-2-yl)methyldisulfanyl]methyl]pyran-2-one
CID 14594797
4-Methoxy-6-[(4-methoxy-6-oxopyran-2-yl)methylsulfanylmethyl]pyran-2-one
CID 14594798
dimethyl (Z)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate
CID 14594800
dimethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate
CID 14594801
4-Hydroxy-6-methyl-3-(2-methylsulfanylethylsulfanyl)pyran-2-one
CID 54727915
4-Hydroxy-3-isobutylthio-6-methyl-2-pyrone
CID 54730338
3-Ethylthio-4-hydroxy-6-methyl-2-pyrone
CID 54731453
3-Isopropylthio-4-hydroxy-6-methyl-2-pyrone
CID 54737969
3-Allylthio-4-hydroxy-6-methyl-2-pyrone
CID 54738346
(2-acetylsulfanyl-2H-pyran-4-yl) acetate
CID 88001239
methyl (Z)-4-ethylsulfanyl-3-methoxybut-2-enoate
CID 10702857
6-Methyl-4-prop-2-enylsulfanylpyran-2-one
CID 12120943

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-(2-oxopropylsulfanylmethyl)pyran-2-one?
The IUPAC name of 4-methoxy-6-(2-oxopropylsulfanylmethyl)pyran-2-one (CID 14594799) is 4-methoxy-6-(2-oxopropylsulfanylmethyl)pyran-2-one.
What is the SMILES notation for 4-methoxy-6-(2-oxopropylsulfanylmethyl)pyran-2-one?
The canonical SMILES for 4-methoxy-6-(2-oxopropylsulfanylmethyl)pyran-2-one is COc1cc(CSCC(C)=O)oc(=O)c1.
What is the InChIKey of 4-methoxy-6-(2-oxopropylsulfanylmethyl)pyran-2-one?
The InChIKey is YDLQBPYIJCLAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-7(11)5-15-6-9-3-8(13-2)4-10(12)14-9/h3-4H,5-6H2,1-2H3.
What are the key properties of 4-methoxy-6-(2-oxopropylsulfanylmethyl)pyran-2-one?
4-methoxy-6-(2-oxopropylsulfanylmethyl)pyran-2-one has a molecular weight of 228.27 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-(2-oxopropylsulfanylmethyl)pyran-2-one is sourced from PubChem (CID 14594799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).