methyl 3-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]-2-methylpropanoate

C12H22O4S — CID 116523172

IUPACmethyl 3-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)CC1CCC(C)(C)O1
InChIInChI=1S/C12H22O4S/c1-9(11(13)15-4)7-17(14)8-10-5-6-12(2,3)16-10/h9-10H,5-8H2,1-4H3
InChIKeyJKLLYUGVGVMYOW-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.50
Rot. Bonds5

About methyl 3-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]-2-methylpropanoate

methyl 3-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]-2-methylpropanoate (PubChem CID 116523172) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is methyl 3-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]-2-methylpropanoate
PubChem CID116523172
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Namemethyl 3-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)CC1CCC(C)(C)O1
InChIInChI=1S/C12H22O4S/c1-9(11(13)15-4)7-17(14)8-10-5-6-12(2,3)16-10/h9-10H,5-8H2,1-4H3
InChIKeyJKLLYUGVGVMYOW-UHFFFAOYSA-N
XLogP1.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5,5-dimethyloxolan-2-yl)methyl]-2-sulfanylpropanamide
CID 164646624
methyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-2-methylpropanoate
CID 79911130
methyl 3-cycloheptylsulfinyl-2-methylpropanoate
CID 82930890
N'-[(5,5-dimethyloxolan-2-yl)methyl]ethane-1,2-diamine
CID 116521389
3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 116520691
1-(5,5-dimethyloxolan-2-yl)-N-ethylpropan-2-amine
CID 116524133
methyl 2-methyl-3-(2-methylpentylsulfinyl)propanoate
CID 66114904
N-[(5,5-dimethyloxolan-2-yl)methyl]-1-methoxypropan-2-amine
CID 116521074
methyl 2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propanoate
CID 114777322
2-[(5,5-dimethyloxolan-2-yl)methylamino]-N-ethylpropanamide
CID 116521319
methyl 2-methyl-3-(2,2,6,6-tetramethylmorpholin-4-yl)propanoate
CID 102744546
methyl 3-heptylsulfinyl-2-methylpropanoate
CID 66112900

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]-2-methylpropanoate (CID 116523172) is methyl 3-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]-2-methylpropanoate is COC(=O)C(C)CS(=O)CC1CCC(C)(C)O1.
What is the InChIKey of methyl 3-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]-2-methylpropanoate?
The InChIKey is JKLLYUGVGVMYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-9(11(13)15-4)7-17(14)8-10-5-6-12(2,3)16-10/h9-10H,5-8H2,1-4H3.
What are the key properties of methyl 3-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]-2-methylpropanoate?
methyl 3-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]-2-methylpropanoate has a molecular weight of 262.37 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]-2-methylpropanoate is sourced from PubChem (CID 116523172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).