methyl 5-acetyloxyhexanoate;1-(2-methylfuran-3-yl)sulfanylbutan-2-one

C18H28O6S — CID 175132925

IUPACmethyl 5-acetyloxyhexanoate;1-(2-methylfuran-3-yl)sulfanylbutan-2-one
SMILESCCC(=O)CSc1ccoc1C.COC(=O)CCCC(C)OC(C)=O
InChIInChI=1S/C9H16O4.C9H12O2S/c1-7(13-8(2)10)5-4-6-9(11)12-3;1-3-8(10)6-12-9-4-5-11-7(9)2/h7H,4-6H2,1-3H3;4-5H,3,6H2,1-2H3
InChIKeyYLFKQXPYBZVMID-UHFFFAOYSA-N
MW372.48 g/mol
LogP3.94
Rot. Bonds9

About methyl 5-acetyloxyhexanoate;1-(2-methylfuran-3-yl)sulfanylbutan-2-one

methyl 5-acetyloxyhexanoate;1-(2-methylfuran-3-yl)sulfanylbutan-2-one (PubChem CID 175132925) has the molecular formula C18H28O6S and a molecular weight of 372.48 g/mol. Its IUPAC name is methyl 5-acetyloxyhexanoate;1-(2-methylfuran-3-yl)sulfanylbutan-2-one.

Molecular Properties

Compound Namemethyl 5-acetyloxyhexanoate;1-(2-methylfuran-3-yl)sulfanylbutan-2-one
PubChem CID175132925
Molecular FormulaC18H28O6S
Molecular Weight372.48 g/mol
Exact Mass372.16
IUPAC Namemethyl 5-acetyloxyhexanoate;1-(2-methylfuran-3-yl)sulfanylbutan-2-one
SMILESCCC(=O)CSc1ccoc1C.COC(=O)CCCC(C)OC(C)=O
InChIInChI=1S/C9H16O4.C9H12O2S/c1-7(13-8(2)10)5-4-6-9(11)12-3;1-3-8(10)6-12-9-4-5-11-7(9)2/h7H,4-6H2,1-3H3;4-5H,3,6H2,1-2H3
InChIKeyYLFKQXPYBZVMID-UHFFFAOYSA-N
XLogP3.94
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2-methylfuran-3-yl)sulfanylhexan-3-one
CID 104922699
ethyl 5-acetyloxyhexanoate
CID 529299
1-(2-methylfuran-3-yl)sulfanyl-3-phenylpropan-2-one
CID 107781253
methyl 3-(2-methylfuran-3-yl)sulfanylbutanoate
CID 107779007
2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid
CID 107779054
(Z)-3-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoic acid
CID 107779015
methyl (E)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoate
CID 104922731
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
N-(butylcarbamoyl)-2-(2-methylfuran-3-yl)sulfanylacetamide
CID 86799348
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
(5R)-5-acetyloxyhexanoic acid
CID 87649956
2-methyl-3-(2-methylbutylsulfanyl)furan
CID 91705262

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxyhexanoate;1-(2-methylfuran-3-yl)sulfanylbutan-2-one?
The IUPAC name of methyl 5-acetyloxyhexanoate;1-(2-methylfuran-3-yl)sulfanylbutan-2-one (CID 175132925) is methyl 5-acetyloxyhexanoate;1-(2-methylfuran-3-yl)sulfanylbutan-2-one.
What is the SMILES notation for methyl 5-acetyloxyhexanoate;1-(2-methylfuran-3-yl)sulfanylbutan-2-one?
The canonical SMILES for methyl 5-acetyloxyhexanoate;1-(2-methylfuran-3-yl)sulfanylbutan-2-one is CCC(=O)CSc1ccoc1C.COC(=O)CCCC(C)OC(C)=O.
What is the InChIKey of methyl 5-acetyloxyhexanoate;1-(2-methylfuran-3-yl)sulfanylbutan-2-one?
The InChIKey is YLFKQXPYBZVMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4.C9H12O2S/c1-7(13-8(2)10)5-4-6-9(11)12-3;1-3-8(10)6-12-9-4-5-11-7(9)2/h7H,4-6H2,1-3H3;4-5H,3,6H2,1-2H3.
What are the key properties of methyl 5-acetyloxyhexanoate;1-(2-methylfuran-3-yl)sulfanylbutan-2-one?
methyl 5-acetyloxyhexanoate;1-(2-methylfuran-3-yl)sulfanylbutan-2-one has a molecular weight of 372.48 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxyhexanoate;1-(2-methylfuran-3-yl)sulfanylbutan-2-one is sourced from PubChem (CID 175132925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).