[2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate

C13H24O4S — CID 59676553

IUPAC[2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate
SMILESCCC(CC)(COC(C)=O)COC(=O)C(C)(C)S
InChIInChI=1S/C13H24O4S/c1-6-13(7-2,8-16-10(3)14)9-17-11(15)12(4,5)18/h18H,6-9H2,1-5H3
InChIKeyZJRGEDXWINTFSZ-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.61
Rot. Bonds7

About [2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate

[2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate (PubChem CID 59676553) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate
PubChem CID59676553
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Name[2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate
SMILESCCC(CC)(COC(C)=O)COC(=O)C(C)(C)S
InChIInChI=1S/C13H24O4S/c1-6-13(7-2,8-16-10(3)14)9-17-11(15)12(4,5)18/h18H,6-9H2,1-5H3
InChIKeyZJRGEDXWINTFSZ-UHFFFAOYSA-N
XLogP2.61
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-2-tellanylbutyl) acetate
CID 175046736
(3-acetyloxy-2,2-dimethylpropyl) propanoate
CID 20633683
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
CID 22964769
2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate
CID 91694798
(2,2-diethyl-3,3-dimethylbutyl) acetate
CID 21363584
2,2-bis(hydroxymethyl)butyl 2,2-bis(sulfanyl)-2-sulfanyloxyacetate
CID 87135604
2,2-dimethylpropyl acetate
CID 13552
[2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane
CID 157184642
2,2-difluorobutyl acetate
CID 58275605
[2-(acetyloxymethyl)-2-(3,3-difluoroprop-2-enoyloxymethyl)butyl] 3,3-difluoroprop-2-enoate
CID 59236824
[3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate
CID 13356615
pentyl 2-methyl-2-sulfanylpropanoate
CID 87712895

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate?
The IUPAC name of [2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate (CID 59676553) is [2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate.
What is the SMILES notation for [2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate?
The canonical SMILES for [2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate is CCC(CC)(COC(C)=O)COC(=O)C(C)(C)S.
What is the InChIKey of [2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate?
The InChIKey is ZJRGEDXWINTFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-6-13(7-2,8-16-10(3)14)9-17-11(15)12(4,5)18/h18H,6-9H2,1-5H3.
What are the key properties of [2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate?
[2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate has a molecular weight of 276.40 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate is sourced from PubChem (CID 59676553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).