methyl 6-ethylsulfinyl-4,4-dimethylhexanoate

C11H22O3S — CID 141053074

IUPACmethyl 6-ethylsulfinyl-4,4-dimethylhexanoate
SMILESCCS(=O)CCC(C)(C)CCC(=O)OC
InChIInChI=1S/C11H22O3S/c1-5-15(13)9-8-11(2,3)7-6-10(12)14-4/h5-9H2,1-4H3
InChIKeyGQJZCCUSZXODFG-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.12
Rot. Bonds7

About methyl 6-ethylsulfinyl-4,4-dimethylhexanoate

methyl 6-ethylsulfinyl-4,4-dimethylhexanoate (PubChem CID 141053074) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is methyl 6-ethylsulfinyl-4,4-dimethylhexanoate.

Molecular Properties

Compound Namemethyl 6-ethylsulfinyl-4,4-dimethylhexanoate
PubChem CID141053074
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Namemethyl 6-ethylsulfinyl-4,4-dimethylhexanoate
SMILESCCS(=O)CCC(C)(C)CCC(=O)OC
InChIInChI=1S/C11H22O3S/c1-5-15(13)9-8-11(2,3)7-6-10(12)14-4/h5-9H2,1-4H3
InChIKeyGQJZCCUSZXODFG-UHFFFAOYSA-N
XLogP2.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate
CID 101497185
Methyl 4-ethylsulfanyl-4-ethylsulfinyl-3-methylhexanoate
CID 134929553
6-(5-Carboxy-5-methylhexyl)sulfinyl-2,2-dimethylhexanoic acid
CID 9945616
Methyl 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfinyl-2,2-dimethylhexanoate
CID 10133282
Methyl 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfanyl-2,2-dimethylhexanoate
CID 10154687
Methyl 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoate
CID 10293795
6-(6-Methoxy-5,5-dimethyl-6-oxohexyl)sulfinyl-2,2-dimethylhexanoic acid
CID 18752759
6-(5-Carboxy-4,4-dimethylpentyl)sulfinyl-3,3-dimethylhexanoic acid
CID 18752795
Methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate
CID 20558319
Methyl 6-[3-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate
CID 20633622
Methyl 1-(4-methylsulfonylbutyl)cyclobutane-1-carboxylate
CID 22954345
1-[4-(Methylsulfonyl)butyl]cyclopentanecarboxylic acid methyl ester
CID 22954346

Frequently Asked Questions

What is the IUPAC name of methyl 6-ethylsulfinyl-4,4-dimethylhexanoate?
The IUPAC name of methyl 6-ethylsulfinyl-4,4-dimethylhexanoate (CID 141053074) is methyl 6-ethylsulfinyl-4,4-dimethylhexanoate.
What is the SMILES notation for methyl 6-ethylsulfinyl-4,4-dimethylhexanoate?
The canonical SMILES for methyl 6-ethylsulfinyl-4,4-dimethylhexanoate is CCS(=O)CCC(C)(C)CCC(=O)OC.
What is the InChIKey of methyl 6-ethylsulfinyl-4,4-dimethylhexanoate?
The InChIKey is GQJZCCUSZXODFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-5-15(13)9-8-11(2,3)7-6-10(12)14-4/h5-9H2,1-4H3.
What are the key properties of methyl 6-ethylsulfinyl-4,4-dimethylhexanoate?
methyl 6-ethylsulfinyl-4,4-dimethylhexanoate has a molecular weight of 234.36 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethylsulfinyl-4,4-dimethylhexanoate is sourced from PubChem (CID 141053074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).