ethyl 2-(2,2-dimethoxyethylsulfanyl)acetate

C8H16O4S — CID 66222156

IUPACethyl 2-(2,2-dimethoxyethylsulfanyl)acetate
SMILESCCOC(=O)CSCC(OC)OC
InChIInChI=1S/C8H16O4S/c1-4-12-7(9)5-13-6-8(10-2)11-3/h8H,4-6H2,1-3H3
InChIKeyMTMNGJXUCDGAER-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.90
Rot. Bonds7

About ethyl 2-(2,2-dimethoxyethylsulfanyl)acetate

ethyl 2-(2,2-dimethoxyethylsulfanyl)acetate (PubChem CID 66222156) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethoxyethylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethoxyethylsulfanyl)acetate
PubChem CID66222156
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Nameethyl 2-(2,2-dimethoxyethylsulfanyl)acetate
SMILESCCOC(=O)CSCC(OC)OC
InChIInChI=1S/C8H16O4S/c1-4-12-7(9)5-13-6-8(10-2)11-3/h8H,4-6H2,1-3H3
InChIKeyMTMNGJXUCDGAER-UHFFFAOYSA-N
XLogP0.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.90
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

ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
CID 86061361
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812
ethyl 2-(2-hydroxyethylsulfanyl)acetate
CID 11030166
ethyl (3R)-3-ethoxy-3-methoxypropanoate
CID 129409053
ethyl 2-(2-amino-2-cyclopentylethyl)sulfanylacetate
CID 104755112
(2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid
CID 54312308
3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid
CID 64567658
[1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride
CID 10680078
ethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate
CID 58875079
ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxopentanoate
CID 103485688
ethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate
CID 24795324
ethyl 2-bromosulfanylacetate
CID 12575404

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethoxyethylsulfanyl)acetate?
The IUPAC name of ethyl 2-(2,2-dimethoxyethylsulfanyl)acetate (CID 66222156) is ethyl 2-(2,2-dimethoxyethylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(2,2-dimethoxyethylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(2,2-dimethoxyethylsulfanyl)acetate is CCOC(=O)CSCC(OC)OC.
What is the InChIKey of ethyl 2-(2,2-dimethoxyethylsulfanyl)acetate?
The InChIKey is MTMNGJXUCDGAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-4-12-7(9)5-13-6-8(10-2)11-3/h8H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(2,2-dimethoxyethylsulfanyl)acetate?
ethyl 2-(2,2-dimethoxyethylsulfanyl)acetate has a molecular weight of 208.28 g/mol, XLogP of 0.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethoxyethylsulfanyl)acetate is sourced from PubChem (CID 66222156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).