[(2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)ethyl] acetate

C11H20O6S — CID 134986392

IUPAC[(2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)ethyl] acetate
SMILESCOC(CCS[C@@H](COC(C)=O)OC(C)=O)OC
InChIInChI=1S/C11H20O6S/c1-8(12)16-7-11(17-9(2)13)18-6-5-10(14-3)15-4/h10-11H,5-7H2,1-4H3/t11-/m0/s1
InChIKeyFEVHEXCKELVCJM-NSHDSACASA-N
MW280.34 g/mol
LogP1.18
Rot. Bonds9

About [(2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)ethyl] acetate

[(2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)ethyl] acetate (PubChem CID 134986392) has the molecular formula C11H20O6S and a molecular weight of 280.34 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)ethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)ethyl] acetate
PubChem CID134986392
Molecular FormulaC11H20O6S
Molecular Weight280.34 g/mol
Exact Mass280.10
IUPAC Name[(2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)ethyl] acetate
SMILESCOC(CCS[C@@H](COC(C)=O)OC(C)=O)OC
InChIInChI=1S/C11H20O6S/c1-8(12)16-7-11(17-9(2)13)18-6-5-10(14-3)15-4/h10-11H,5-7H2,1-4H3/t11-/m0/s1
InChIKeyFEVHEXCKELVCJM-NSHDSACASA-N
XLogP1.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-Acetyloxy-1,3-oxathiolan-2-yl)methyl acetate
CID 22607113
methyl (2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)acetate
CID 134936475
[(2S)-2-acetyloxy-2-butylsulfanylethyl] acetate
CID 134937969
[(2S)-2-acetyloxy-2-propan-2-ylsulfanylethyl] acetate
CID 134986206
Bis(2-ethoxyethyl) 2,2'-sulfanediyldiacetate
CID 270888
8-Methyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione
CID 15186312
(5,12-Dioxo-1,4-dioxa-7,10-dithiacyclododec-8-yl)methyl acetate
CID 15186320
1,4-Dioxa-7,10-dithiacyclododec-8-ylmethyl acetate
CID 15932815
Methyl 3-[(2,2-diethoxyethyl)sulfanyl]propanoate
CID 13306479
(2-Acetyloxy-3-ethylsulfanylpropyl) acetate
CID 14870570
Methyl 3-(1,1-diethoxyethylsulfanyl)propanoate
CID 20456557
2-(3-Ethylsulfanylpropanoyloxy)ethyl 3-methylsulfanylpropanoate
CID 20768534

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)ethyl] acetate?
The IUPAC name of [(2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)ethyl] acetate (CID 134986392) is [(2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)ethyl] acetate.
What is the SMILES notation for [(2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)ethyl] acetate?
The canonical SMILES for [(2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)ethyl] acetate is COC(CCS[C@@H](COC(C)=O)OC(C)=O)OC.
What is the InChIKey of [(2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)ethyl] acetate?
The InChIKey is FEVHEXCKELVCJM-NSHDSACASA-N. The full InChI is InChI=1S/C11H20O6S/c1-8(12)16-7-11(17-9(2)13)18-6-5-10(14-3)15-4/h10-11H,5-7H2,1-4H3/t11-/m0/s1.
What are the key properties of [(2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)ethyl] acetate?
[(2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)ethyl] acetate has a molecular weight of 280.34 g/mol, XLogP of 1.18, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)ethyl] acetate is sourced from PubChem (CID 134986392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).