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

C20H38O6S2 — CID 161442143

IUPAC3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane
SMILESCC(=O)OC(C)C.CC(=O)OC(C)C(C)OC(C)=O.CC1SC(C)(C)SC1C
InChIInChI=1S/C8H14O4.C7H14S2.C5H10O2/c1-5(11-7(3)9)6(2)12-8(4)10;1-5-6(2)9-7(3,4)8-5;1-4(2)7-5(3)6/h5-6H,1-4H3;5-6H,1-4H3;4H,1-3H3
InChIKeyVZKLTIAWSCNZMQ-UHFFFAOYSA-N
MW438.65 g/mol
LogP4.83
Rot. Bonds4

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

3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane (PubChem CID 161442143) has the molecular formula C20H38O6S2 and a molecular weight of 438.65 g/mol. Its IUPAC name is 3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane.

Molecular Properties

Compound Name3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane
PubChem CID161442143
Molecular FormulaC20H38O6S2
Molecular Weight438.65 g/mol
Exact Mass438.21
IUPAC Name3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane
SMILESCC(=O)OC(C)C.CC(=O)OC(C)C(C)OC(C)=O.CC1SC(C)(C)SC1C
InChIInChI=1S/C8H14O4.C7H14S2.C5H10O2/c1-5(11-7(3)9)6(2)12-8(4)10;1-5-6(2)9-7(3,4)8-5;1-4(2)7-5(3)6/h5-6H,1-4H3;5-6H,1-4H3;4H,1-3H3
InChIKeyVZKLTIAWSCNZMQ-UHFFFAOYSA-N
XLogP4.83
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.65
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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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
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
2,3,4-tri-O-acetyl-5-S-ethyl-5-thio-l-arabinose di-ethyl dithioacetal
CID 129653196
3,4-Diacetoxy-1,2-bisacetylthiobutane
CID 3026264
2,3-Diacetoxypropyl 2,3-bisacetylthiopropyl ether
CID 3030870
1,3-Diacetoxy-2-propyl 2,3-bisacetylthiopropyl ether
CID 24843323
(2S,3S)-1,4-Bis(acetylsulfanyl)butane-2,3-diyl diacetate
CID 92256608
(2-Acetoxy-3-ethylsulfanyl-3-ethylsulfinyl-propyl) acetate
CID 496277
[(2R,3R)-2-acetyloxy-3-ethylsulfanyl-3-[(R)-ethylsulfinyl]propyl] acetate
CID 9571996
(2-Acetyloxy-3-ethylsulfanylpropyl) acetate
CID 14870570

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane?
The IUPAC name of 3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane (CID 161442143) is 3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane.
What is the SMILES notation for 3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane?
The canonical SMILES for 3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane is CC(=O)OC(C)C.CC(=O)OC(C)C(C)OC(C)=O.CC1SC(C)(C)SC1C.
What is the InChIKey of 3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane?
The InChIKey is VZKLTIAWSCNZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4.C7H14S2.C5H10O2/c1-5(11-7(3)9)6(2)12-8(4)10;1-5-6(2)9-7(3,4)8-5;1-4(2)7-5(3)6/h5-6H,1-4H3;5-6H,1-4H3;4H,1-3H3.
What are the key properties of 3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane?
3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane has a molecular weight of 438.65 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane is sourced from PubChem (CID 161442143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).