methyl (2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)acetate

C10H18O6S — CID 134936475

IUPACmethyl (2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)acetate
SMILESCOC(=O)[C@@H](OC(C)=O)SCCC(OC)OC
InChIInChI=1S/C10H18O6S/c1-7(11)16-10(9(12)15-4)17-6-5-8(13-2)14-3/h8,10H,5-6H2,1-4H3/t10-/m0/s1
InChIKeyGKJSZSKUFWIERZ-JTQLQIEISA-N
MW266.31 g/mol
LogP0.79
Rot. Bonds8

About methyl (2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)acetate

methyl (2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)acetate (PubChem CID 134936475) has the molecular formula C10H18O6S and a molecular weight of 266.31 g/mol. Its IUPAC name is methyl (2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)acetate
PubChem CID134936475
Molecular FormulaC10H18O6S
Molecular Weight266.31 g/mol
Exact Mass266.08
IUPAC Namemethyl (2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)acetate
SMILESCOC(=O)[C@@H](OC(C)=O)SCCC(OC)OC
InChIInChI=1S/C10H18O6S/c1-7(11)16-10(9(12)15-4)17-6-5-8(13-2)14-3/h8,10H,5-6H2,1-4H3/t10-/m0/s1
InChIKeyGKJSZSKUFWIERZ-JTQLQIEISA-N
XLogP0.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 50.79
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

propan-2-yl (2R,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylate
CID 141562382
methyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate
CID 134936727
methyl (2S)-2-acetyloxy-2-butylsulfanylacetate
CID 134986034
[(2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)ethyl] acetate
CID 134986392
Ethyl 2,3-bisacetylthiopropoxyacetate
CID 3026239
Ethyl 5-methoxycarbonyloxy-1,3-oxathiolane-2-carboxylate
CID 9813444
Pivalic Acid Butoxycarbonyl-ethylsulfanylcarbonyloxy-methyl Ester
CID 9836753
Isobutyric acid ethoxycarbonyl-ethylsulfanylcarbonyloxy-methyl ester
CID 9856876
(1-Ethylsulfanylcarbonyloxy-2-oxo-2-propan-2-yloxyethyl) propanoate
CID 9856877
(2-Ethoxy-1-ethylsulfanylcarbonyloxy-2-oxoethyl) 2,2-dimethylpropanoate
CID 9922103
Propionic acid ethoxycarbonyl-ethylsulfanylcarbonyloxy-methyl ester
CID 9965138
ethyl (2R,5S)-5-methoxycarbonyloxy-1,3-oxathiolane-2-carboxylate
CID 15462284

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)acetate?
The IUPAC name of methyl (2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)acetate (CID 134936475) is methyl (2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)acetate.
What is the SMILES notation for methyl (2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)acetate?
The canonical SMILES for methyl (2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)acetate is COC(=O)[C@@H](OC(C)=O)SCCC(OC)OC.
What is the InChIKey of methyl (2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)acetate?
The InChIKey is GKJSZSKUFWIERZ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H18O6S/c1-7(11)16-10(9(12)15-4)17-6-5-8(13-2)14-3/h8,10H,5-6H2,1-4H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)acetate?
methyl (2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)acetate has a molecular weight of 266.31 g/mol, XLogP of 0.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)acetate is sourced from PubChem (CID 134936475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).