[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 2-methylsulfanylacetate

C13H26O3S — CID 91537600

IUPAC[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 2-methylsulfanylacetate
SMILESCCC(C)(C)OCCC(C)(C)OC(=O)CSC
InChIInChI=1S/C13H26O3S/c1-7-12(2,3)15-9-8-13(4,5)16-11(14)10-17-6/h7-10H2,1-6H3
InChIKeyFLWBUWREIVYVQJ-UHFFFAOYSA-N
MW262.41 g/mol
LogP3.27
Rot. Bonds8

About [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 2-methylsulfanylacetate

[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 2-methylsulfanylacetate (PubChem CID 91537600) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 2-methylsulfanylacetate.

Molecular Properties

Compound Name[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 2-methylsulfanylacetate
PubChem CID91537600
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Name[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 2-methylsulfanylacetate
SMILESCCC(C)(C)OCCC(C)(C)OC(=O)CSC
InChIInChI=1S/C13H26O3S/c1-7-12(2,3)15-9-8-13(4,5)16-11(14)10-17-6/h7-10H2,1-6H3
InChIKeyFLWBUWREIVYVQJ-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

O-ethyl S-(tert-butoxycarbonyl)methyl dithiocarbonate
CID 10857462
Dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium
CID 11196174
Isopentyl 3-(methylthio)propionate
CID 7015338
2-Methylbutyl 3-(methylthio)propanoate
CID 91748560
(4-Acetyloxy-2-methylbutan-2-yl)-dimethylsulfanium
CID 13156726
Tert-butyl 3-(2-ethylsulfanylethoxy)propanoate
CID 14833092
2-Methylsulfanylethyl 2-methylbutanoate
CID 20826421
Tert-butyl 2-(1,4-oxathian-4-ium-4-yl)acetate
CID 23547527
Tert-butyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate
CID 58482756
Dimethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]-2-oxoethyl]sulfanium
CID 58779969
2-[2-[(2-Methylpropan-2-yl)oxy]ethylsulfanyl]acetic acid
CID 58884734
Methyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate
CID 58884944

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 2-methylsulfanylacetate?
The IUPAC name of [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 2-methylsulfanylacetate (CID 91537600) is [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 2-methylsulfanylacetate.
What is the SMILES notation for [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 2-methylsulfanylacetate?
The canonical SMILES for [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 2-methylsulfanylacetate is CCC(C)(C)OCCC(C)(C)OC(=O)CSC.
What is the InChIKey of [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 2-methylsulfanylacetate?
The InChIKey is FLWBUWREIVYVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S/c1-7-12(2,3)15-9-8-13(4,5)16-11(14)10-17-6/h7-10H2,1-6H3.
What are the key properties of [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 2-methylsulfanylacetate?
[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 2-methylsulfanylacetate has a molecular weight of 262.41 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 2-methylsulfanylacetate is sourced from PubChem (CID 91537600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).