3-acetyloxybutan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane

C15H28O4S2 — CID 54005075

IUPAC3-acetyloxybutan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane
SMILESCC(=O)OC(C)C(C)OC(C)=O.CC1SC(C)(C)SC1C
InChIInChI=1S/C8H14O4.C7H14S2/c1-5(11-7(3)9)6(2)12-8(4)10;1-5-6(2)9-7(3,4)8-5/h5-6H,1-4H3;5-6H,1-4H3
InChIKeyKOHCGBSIWNVOTJ-UHFFFAOYSA-N
MW336.52 g/mol
LogP3.87
Rot. Bonds3

About 3-acetyloxybutan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane

3-acetyloxybutan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane (PubChem CID 54005075) has the molecular formula C15H28O4S2 and a molecular weight of 336.52 g/mol. Its IUPAC name is 3-acetyloxybutan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane.

Molecular Properties

Compound Name3-acetyloxybutan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane
PubChem CID54005075
Molecular FormulaC15H28O4S2
Molecular Weight336.52 g/mol
Exact Mass336.14
IUPAC Name3-acetyloxybutan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane
SMILESCC(=O)OC(C)C(C)OC(C)=O.CC1SC(C)(C)SC1C
InChIInChI=1S/C8H14O4.C7H14S2/c1-5(11-7(3)9)6(2)12-8(4)10;1-5-6(2)9-7(3,4)8-5/h5-6H,1-4H3;5-6H,1-4H3
InChIKeyKOHCGBSIWNVOTJ-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Dithiothreitol tetraacetate
CID 162250
Ethanethioic acid, S1,S1'-((2R,3R)-2,3-bis(acetyloxy)-1,4-butanediyl) ester
CID 100935
2-Acetylthio-1-(acetylthiomethyl)ethyl acetate
CID 474220
2,3-Diacetylthio-1-methylpropyl acetate
CID 474223
3-Acetylthio-1-(acetylthiomethyl)propyl acetate
CID 474225
2,3-Diacetylthio-1-(acetylthiomethyl)propyl acetate
CID 474230
1-(1,3-Dithiolan-2-yl)ethyl acetate
CID 14290523
[(1S)-1-(1,3-dithiolan-2-yl)ethyl] acetate
CID 14290524
1-(1,3-Dithiolan-2-yl)propan-2-yl acetate
CID 14290525
[(2S)-1-(1,3-dithiolan-2-yl)propan-2-yl] acetate
CID 14290526
Butyl 3-{[2-(acetyloxy)-3-isopropoxypropyl]sulfanyl}propanoate
CID 102524368
2,3,4-tri-O-acetyl-5-S-ethyl-5-thio-l-arabinose di-ethyl dithioacetal
CID 129653196

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxybutan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane?
The IUPAC name of 3-acetyloxybutan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane (CID 54005075) is 3-acetyloxybutan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane.
What is the SMILES notation for 3-acetyloxybutan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane?
The canonical SMILES for 3-acetyloxybutan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane is CC(=O)OC(C)C(C)OC(C)=O.CC1SC(C)(C)SC1C.
What is the InChIKey of 3-acetyloxybutan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane?
The InChIKey is KOHCGBSIWNVOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4.C7H14S2/c1-5(11-7(3)9)6(2)12-8(4)10;1-5-6(2)9-7(3,4)8-5/h5-6H,1-4H3;5-6H,1-4H3.
What are the key properties of 3-acetyloxybutan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane?
3-acetyloxybutan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane has a molecular weight of 336.52 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxybutan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane is sourced from PubChem (CID 54005075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).