methyl 2-methyl-3-(2-methylpentylsulfinyl)propanoate

C11H22O3S — CID 66114904

IUPACmethyl 2-methyl-3-(2-methylpentylsulfinyl)propanoate
SMILESCCCC(C)CS(=O)CC(C)C(=O)OC
InChIInChI=1S/C11H22O3S/c1-5-6-9(2)7-15(13)8-10(3)11(12)14-4/h9-10H,5-8H2,1-4H3
InChIKeyDJZSHWJDULTGGZ-UHFFFAOYSA-N
MW234.36 g/mol
LogP1.98
Rot. Bonds7

About methyl 2-methyl-3-(2-methylpentylsulfinyl)propanoate

methyl 2-methyl-3-(2-methylpentylsulfinyl)propanoate (PubChem CID 66114904) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is methyl 2-methyl-3-(2-methylpentylsulfinyl)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(2-methylpentylsulfinyl)propanoate
PubChem CID66114904
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Namemethyl 2-methyl-3-(2-methylpentylsulfinyl)propanoate
SMILESCCCC(C)CS(=O)CC(C)C(=O)OC
InChIInChI=1S/C11H22O3S/c1-5-6-9(2)7-15(13)8-10(3)11(12)14-4/h9-10H,5-8H2,1-4H3
InChIKeyDJZSHWJDULTGGZ-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(2-methylpentylsulfinyl)propanoic acid
CID 64915156
methyl 3-heptylsulfinyl-2-methylpropanoate
CID 66112900
methyl 2,6,10-trimethyltridecanoate
CID 560276
methyl 2,4,8-trimethylundecanoate
CID 560442
3-(2-methylpentylsulfinyl)propanoic acid
CID 62266783
methyl (2R)-4-hydroxy-2-methylheptanoate
CID 174362500
methyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate
CID 66114462
2-methoxycarbonyl-4-methylheptanoic acid
CID 103973369
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
methyl 5-(fluoromethyl)-2-methyloctanoate
CID 163222949

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(2-methylpentylsulfinyl)propanoate?
The IUPAC name of methyl 2-methyl-3-(2-methylpentylsulfinyl)propanoate (CID 66114904) is methyl 2-methyl-3-(2-methylpentylsulfinyl)propanoate.
What is the SMILES notation for methyl 2-methyl-3-(2-methylpentylsulfinyl)propanoate?
The canonical SMILES for methyl 2-methyl-3-(2-methylpentylsulfinyl)propanoate is CCCC(C)CS(=O)CC(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-3-(2-methylpentylsulfinyl)propanoate?
The InChIKey is DJZSHWJDULTGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-5-6-9(2)7-15(13)8-10(3)11(12)14-4/h9-10H,5-8H2,1-4H3.
What are the key properties of methyl 2-methyl-3-(2-methylpentylsulfinyl)propanoate?
methyl 2-methyl-3-(2-methylpentylsulfinyl)propanoate has a molecular weight of 234.36 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(2-methylpentylsulfinyl)propanoate is sourced from PubChem (CID 66114904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).