[(2S)-2-acetyloxy-2-propan-2-ylsulfanylethyl] acetate

C9H16O4S — CID 134986206

IUPAC[(2S)-2-acetyloxy-2-propan-2-ylsulfanylethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)SC(C)C
InChIInChI=1S/C9H16O4S/c1-6(2)14-9(13-8(4)11)5-12-7(3)10/h6,9H,5H2,1-4H3/t9-/m0/s1
InChIKeyUMEVKPAZRKKKQJ-VIFPVBQESA-N
MW220.29 g/mol
LogP1.58
Rot. Bonds5

About [(2S)-2-acetyloxy-2-propan-2-ylsulfanylethyl] acetate

[(2S)-2-acetyloxy-2-propan-2-ylsulfanylethyl] acetate (PubChem CID 134986206) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-2-propan-2-ylsulfanylethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-2-propan-2-ylsulfanylethyl] acetate
PubChem CID134986206
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name[(2S)-2-acetyloxy-2-propan-2-ylsulfanylethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)SC(C)C
InChIInChI=1S/C9H16O4S/c1-6(2)14-9(13-8(4)11)5-12-7(3)10/h6,9H,5H2,1-4H3/t9-/m0/s1
InChIKeyUMEVKPAZRKKKQJ-VIFPVBQESA-N
XLogP1.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Diethyl thiodipropionate
CID 69603
2,2'-Thiodiethanol diacetate
CID 20270
Propanoic acid, 3,3'-thiobis-, 1,1'-dibutyl ester
CID 81460
Dibutyl 2,2'-thiobisacetate
CID 77768
2,3-Bis(acetylsulfanyl)propyl acetate
CID 42924
Diethyl 2,2'-thiodiacetate
CID 70216
Propanoic acid, 3-(butylthio)-, ethyl ester
CID 109982
Ethylene glycol, ((dibutylstannylene)dithio)diacetate
CID 9575995
Dithiothreitol tetraacetate
CID 162250
(2-Ethoxy-2-oxoethyl)(dipropyl)sulfanium bromide
CID 116213
Ethyl 2-(tert-butylsulfanyl)acetate
CID 4961815
Ethanethioic acid, S1,S1'-((2R,3R)-2,3-bis(acetyloxy)-1,4-butanediyl) ester
CID 100935

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-2-propan-2-ylsulfanylethyl] acetate?
The IUPAC name of [(2S)-2-acetyloxy-2-propan-2-ylsulfanylethyl] acetate (CID 134986206) is [(2S)-2-acetyloxy-2-propan-2-ylsulfanylethyl] acetate.
What is the SMILES notation for [(2S)-2-acetyloxy-2-propan-2-ylsulfanylethyl] acetate?
The canonical SMILES for [(2S)-2-acetyloxy-2-propan-2-ylsulfanylethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)SC(C)C.
What is the InChIKey of [(2S)-2-acetyloxy-2-propan-2-ylsulfanylethyl] acetate?
The InChIKey is UMEVKPAZRKKKQJ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16O4S/c1-6(2)14-9(13-8(4)11)5-12-7(3)10/h6,9H,5H2,1-4H3/t9-/m0/s1.
What are the key properties of [(2S)-2-acetyloxy-2-propan-2-ylsulfanylethyl] acetate?
[(2S)-2-acetyloxy-2-propan-2-ylsulfanylethyl] acetate has a molecular weight of 220.29 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-2-propan-2-ylsulfanylethyl] acetate is sourced from PubChem (CID 134986206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).