6-methoxy-2-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-oxohexanoic acid

C12H20O6S — CID 21289812

IUPAC6-methoxy-2-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-oxohexanoic acid
SMILESCCC(SC(CCCC(=O)OC)C(=O)O)C(=O)OC
InChIInChI=1S/C12H20O6S/c1-4-8(12(16)18-3)19-9(11(14)15)6-5-7-10(13)17-2/h8-9H,4-7H2,1-3H3,(H,14,15)
InChIKeyNKZDHXKDAAYXLT-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.47
Rot. Bonds9

About 6-methoxy-2-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-oxohexanoic acid

6-methoxy-2-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-oxohexanoic acid (PubChem CID 21289812) has the molecular formula C12H20O6S and a molecular weight of 292.35 g/mol. Its IUPAC name is 6-methoxy-2-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-oxohexanoic acid.

Molecular Properties

Compound Name6-methoxy-2-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-oxohexanoic acid
PubChem CID21289812
Molecular FormulaC12H20O6S
Molecular Weight292.35 g/mol
Exact Mass292.10
IUPAC Name6-methoxy-2-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-oxohexanoic acid
SMILESCCC(SC(CCCC(=O)OC)C(=O)O)C(=O)OC
InChIInChI=1S/C12H20O6S/c1-4-8(12(16)18-3)19-9(11(14)15)6-5-7-10(13)17-2/h8-9H,4-7H2,1-3H3,(H,14,15)
InChIKeyNKZDHXKDAAYXLT-UHFFFAOYSA-N
XLogP1.47
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-methylsulfanylnonanedioate
CID 71363521
dimethyl 2-methoxyhexanedioate
CID 589322
dimethyl 2-hydroxyhexanedioate
CID 13448463
methyl (5S,6R)-5,6-dimethyloctanoate
CID 59216932
2-acetylsulfanyl-5-methoxy-5-oxopentanoic acid
CID 21262259
tetramethyl tetradecane-1,4,11,14-tetracarboxylate
CID 142703786
methyl 5-chloroheptanoate
CID 12772132
dimethyl 2-ethyloctadecanedioate
CID 87117347
dimethyl 2-ethylnonanedioate
CID 87129030
dimethyl pentanedioate;hydrochloride
CID 175168861
(2S)-2-amino-7-methoxy-7-oxoheptanoic acid
CID 10679200
methyl 5,7-dihydroxynonanoate
CID 143918618

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-oxohexanoic acid?
The IUPAC name of 6-methoxy-2-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-oxohexanoic acid (CID 21289812) is 6-methoxy-2-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-oxohexanoic acid.
What is the SMILES notation for 6-methoxy-2-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-oxohexanoic acid?
The canonical SMILES for 6-methoxy-2-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-oxohexanoic acid is CCC(SC(CCCC(=O)OC)C(=O)O)C(=O)OC.
What is the InChIKey of 6-methoxy-2-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-oxohexanoic acid?
The InChIKey is NKZDHXKDAAYXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6S/c1-4-8(12(16)18-3)19-9(11(14)15)6-5-7-10(13)17-2/h8-9H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 6-methoxy-2-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-oxohexanoic acid?
6-methoxy-2-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-oxohexanoic acid has a molecular weight of 292.35 g/mol, XLogP of 1.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-oxohexanoic acid is sourced from PubChem (CID 21289812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).