[3-(2,2-dimethylpropanoyloxy)-2-(methylsulfinylmethoxy)propyl] 2,2-dimethylpropanoate

C15H28O6S — CID 14159701

IUPAC[3-(2,2-dimethylpropanoyloxy)-2-(methylsulfinylmethoxy)propyl] 2,2-dimethylpropanoate
SMILESCS(=O)COC(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C
InChIInChI=1S/C15H28O6S/c1-14(2,3)12(16)19-8-11(21-10-22(7)18)9-20-13(17)15(4,5)6/h11H,8-10H2,1-7H3
InChIKeyZNFZHNRQQLDPHW-UHFFFAOYSA-N
MW336.45 g/mol
LogP1.89
Rot. Bonds7

About [3-(2,2-dimethylpropanoyloxy)-2-(methylsulfinylmethoxy)propyl] 2,2-dimethylpropanoate

[3-(2,2-dimethylpropanoyloxy)-2-(methylsulfinylmethoxy)propyl] 2,2-dimethylpropanoate (PubChem CID 14159701) has the molecular formula C15H28O6S and a molecular weight of 336.45 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoyloxy)-2-(methylsulfinylmethoxy)propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(2,2-dimethylpropanoyloxy)-2-(methylsulfinylmethoxy)propyl] 2,2-dimethylpropanoate
PubChem CID14159701
Molecular FormulaC15H28O6S
Molecular Weight336.45 g/mol
Exact Mass336.16
IUPAC Name[3-(2,2-dimethylpropanoyloxy)-2-(methylsulfinylmethoxy)propyl] 2,2-dimethylpropanoate
SMILESCS(=O)COC(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C
InChIInChI=1S/C15H28O6S/c1-14(2,3)12(16)19-8-11(21-10-22(7)18)9-20-13(17)15(4,5)6/h11H,8-10H2,1-7H3
InChIKeyZNFZHNRQQLDPHW-UHFFFAOYSA-N
XLogP1.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methylsulfinylmethyl 2,2-dimethylpropanoate
CID 88600432
[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
[2-(2,2-dimethylpropanoyloxymethyl)-3,3-dimethylbutyl] 2,2-dimethylpropanoate
CID 169049082
[(2S)-2-amino-3-methylbutyl] 2,2-dimethylpropanoate
CID 89201508
[5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate
CID 151303076
2,3-dichloropropyl 2,2-dimethylpropanoate
CID 102162680
[(2S)-2-[[(S)-tert-butylsulfinyl]amino]-3,3-difluoropropyl] 2,2-dimethylpropanoate
CID 171590277
[(2S,3R)-4,5-dibromo-2-(1,2-dibromoethyl)-3-(2,2-dimethylpropanoyloxymethyl)pentyl] 2,2-dimethylpropanoate
CID 10875917
[(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate
CID 171348747
[(2R)-1-acetyloxy-3-hydroxypropan-2-yl] 2,2-dimethylpropanoate
CID 102240504
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropanoyloxy)-2-(methylsulfinylmethoxy)propyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(2,2-dimethylpropanoyloxy)-2-(methylsulfinylmethoxy)propyl] 2,2-dimethylpropanoate (CID 14159701) is [3-(2,2-dimethylpropanoyloxy)-2-(methylsulfinylmethoxy)propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(2,2-dimethylpropanoyloxy)-2-(methylsulfinylmethoxy)propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(2,2-dimethylpropanoyloxy)-2-(methylsulfinylmethoxy)propyl] 2,2-dimethylpropanoate is CS(=O)COC(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C.
What is the InChIKey of [3-(2,2-dimethylpropanoyloxy)-2-(methylsulfinylmethoxy)propyl] 2,2-dimethylpropanoate?
The InChIKey is ZNFZHNRQQLDPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O6S/c1-14(2,3)12(16)19-8-11(21-10-22(7)18)9-20-13(17)15(4,5)6/h11H,8-10H2,1-7H3.
What are the key properties of [3-(2,2-dimethylpropanoyloxy)-2-(methylsulfinylmethoxy)propyl] 2,2-dimethylpropanoate?
[3-(2,2-dimethylpropanoyloxy)-2-(methylsulfinylmethoxy)propyl] 2,2-dimethylpropanoate has a molecular weight of 336.45 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropanoyloxy)-2-(methylsulfinylmethoxy)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 14159701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).