carbon dioxide;ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate

C12H22O6S2 — CID 157364179

IUPACcarbon dioxide;ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate
SMILESCCOC(=O)C(CC)(CO)COCSSCC.O=C=O
InChIInChI=1S/C11H22O4S2.CO2/c1-4-11(7-12,10(13)15-5-2)8-14-9-17-16-6-3;2-1-3/h12H,4-9H2,1-3H3;
InChIKeyBIZIVLWHDPAESM-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.73
Rot. Bonds10

About carbon dioxide;ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate

carbon dioxide;ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate (PubChem CID 157364179) has the molecular formula C12H22O6S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is carbon dioxide;ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate.

Molecular Properties

Compound Namecarbon dioxide;ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate
PubChem CID157364179
Molecular FormulaC12H22O6S2
Molecular Weight326.44 g/mol
Exact Mass326.09
IUPAC Namecarbon dioxide;ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate
SMILESCCOC(=O)C(CC)(CO)COCSSCC.O=C=O
InChIInChI=1S/C11H22O4S2.CO2/c1-4-11(7-12,10(13)15-5-2)8-14-9-17-16-6-3;2-1-3/h12H,4-9H2,1-3H3;
InChIKeyBIZIVLWHDPAESM-UHFFFAOYSA-N
XLogP1.73
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate
CID 135248948
ethyl 2-ethyl-2-(hydroxymethyl)pentanoate
CID 134918854
diethyl 2-(hydroxymethyl)-2-[(pent-4-ynyldisulfanyl)methoxymethyl]propanedioate
CID 134468898
carbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate
CID 161120941
ethyl 2-ethyl-2-(isocyanatomethyl)butanoate
CID 22163522
ethyl 2,2-bis(sulfanylmethyl)butanoate
CID 87450503
ethyl 2-(aminomethyl)-2-(cyclopropylmethoxymethyl)butanoate
CID 106931584
ethyl 4-cyano-2,2-diethylbutanoate
CID 88821500
carbon dioxide;ethyl acetate
CID 86667926
6-[6-ethoxy-5,5-bis(hydroxymethyl)-6-oxohexoxy]-2,2-bis(hydroxymethyl)hexanoic acid
CID 141083457
bis(carbon dioxide);ethyl 1-ethylcyclopent-3-ene-1-carboxylate;ethyl 2-ethyl-2-prop-2-enylpent-4-enoate;methane
CID 165064100
ethyl 2-(4-acetyloxybutyl)-6-hydroxy-2-(hydroxymethyl)hexanoate
CID 73055761

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate?
The IUPAC name of carbon dioxide;ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate (CID 157364179) is carbon dioxide;ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate.
What is the SMILES notation for carbon dioxide;ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate?
The canonical SMILES for carbon dioxide;ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate is CCOC(=O)C(CC)(CO)COCSSCC.O=C=O.
What is the InChIKey of carbon dioxide;ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate?
The InChIKey is BIZIVLWHDPAESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S2.CO2/c1-4-11(7-12,10(13)15-5-2)8-14-9-17-16-6-3;2-1-3/h12H,4-9H2,1-3H3;.
What are the key properties of carbon dioxide;ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate?
carbon dioxide;ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate has a molecular weight of 326.44 g/mol, XLogP of 1.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate is sourced from PubChem (CID 157364179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).