ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate

C11H22O4S2 — CID 135248948

IUPACethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate
SMILESCCOC(=O)C(CC)(CO)COCSSCC
InChIInChI=1S/C11H22O4S2/c1-4-11(7-12,10(13)15-5-2)8-14-9-17-16-6-3/h12H,4-9H2,1-3H3
InChIKeyDNSUHLKAHARSFG-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.31
Rot. Bonds10

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

ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate (PubChem CID 135248948) has the molecular formula C11H22O4S2 and a molecular weight of 282.43 g/mol. Its IUPAC name is ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate.

Molecular Properties

Compound Nameethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate
PubChem CID135248948
Molecular FormulaC11H22O4S2
Molecular Weight282.43 g/mol
Exact Mass282.10
IUPAC Nameethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate
SMILESCCOC(=O)C(CC)(CO)COCSSCC
InChIInChI=1S/C11H22O4S2/c1-4-11(7-12,10(13)15-5-2)8-14-9-17-16-6-3/h12H,4-9H2,1-3H3
InChIKeyDNSUHLKAHARSFG-UHFFFAOYSA-N
XLogP2.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

carbon dioxide;ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate
CID 157364179
ethyl 2-ethyl-2-(hydroxymethyl)pentanoate
CID 134918854
diethyl 2-(hydroxymethyl)-2-[(pent-4-ynyldisulfanyl)methoxymethyl]propanedioate
CID 134468898
ethyl 2,2-bis(sulfanylmethyl)butanoate
CID 87450503
ethyl 2-(aminomethyl)-2-(cyclopropylmethoxymethyl)butanoate
CID 106931584
6-[6-ethoxy-5,5-bis(hydroxymethyl)-6-oxohexoxy]-2,2-bis(hydroxymethyl)hexanoic acid
CID 141083457
ethyl 2-(4-acetyloxybutyl)-6-hydroxy-2-(hydroxymethyl)hexanoate
CID 73055761
ethoxycarbonyl 2,2-diethylbutanoate
CID 174363813
2,2,2-trifluoroethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 139170506
diethyl 2,2-diethylhexanedioate
CID 138680184
ethyl 4-cyano-2,2-diethylbutanoate
CID 88821500
heptadecyl 2,2-bis(hydroxymethyl)butanoate
CID 90164651

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate?
The IUPAC name of ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate (CID 135248948) is ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate.
What is the SMILES notation for ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate?
The canonical SMILES for ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate is CCOC(=O)C(CC)(CO)COCSSCC.
What is the InChIKey of ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate?
The InChIKey is DNSUHLKAHARSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S2/c1-4-11(7-12,10(13)15-5-2)8-14-9-17-16-6-3/h12H,4-9H2,1-3H3.
What are the key properties of ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate?
ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate has a molecular weight of 282.43 g/mol, XLogP of 2.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate is sourced from PubChem (CID 135248948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).