ethyl 2-(2-ethylsulfanyloxan-3-yl)-2-hydroxyacetate

C11H20O4S — CID 100978492

IUPACethyl 2-(2-ethylsulfanyloxan-3-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1CCCOC1SCC
InChIInChI=1S/C11H20O4S/c1-3-14-10(13)9(12)8-6-5-7-15-11(8)16-4-2/h8-9,11-12H,3-7H2,1-2H3
InChIKeyLVHMRYJKJSBRDU-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.42
Rot. Bonds5

About ethyl 2-(2-ethylsulfanyloxan-3-yl)-2-hydroxyacetate

ethyl 2-(2-ethylsulfanyloxan-3-yl)-2-hydroxyacetate (PubChem CID 100978492) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is ethyl 2-(2-ethylsulfanyloxan-3-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(2-ethylsulfanyloxan-3-yl)-2-hydroxyacetate
PubChem CID100978492
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Nameethyl 2-(2-ethylsulfanyloxan-3-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1CCCOC1SCC
InChIInChI=1S/C11H20O4S/c1-3-14-10(13)9(12)8-6-5-7-15-11(8)16-4-2/h8-9,11-12H,3-7H2,1-2H3
InChIKeyLVHMRYJKJSBRDU-UHFFFAOYSA-N
XLogP1.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-Methyl-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylsulfanyl]butanoic acid
CID 122187138
6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoic acid
CID 90672915
methyl 6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate
CID 54483244
(2R)-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 59792608
[(2S,4S,5R)-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate
CID 60092397
(3S)-3-[(1R)-2-butoxy-1-hydroxyethyl]-3-methylsulfanyloxan-2-one
CID 117622527
methyl (3R,5S,6S)-5-butoxy-6-ethylsulfanyl-3,4-dihydroxyoxane-2-carboxylate
CID 124100665
2-(1,3-Dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid
CID 130337784
actinium;methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylate
CID 145850786
actinium;methyl (2S,3S,4S,5R)-6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylate
CID 145850799
2-Tert-butylsulfanyl-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;methane
CID 162104760
[(3R,4S,6R)-5-acetyloxy-6-acetylsulfanyl-3-hydroxy-4-methyloxan-2-yl]methyl acetate
CID 174063946

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethylsulfanyloxan-3-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(2-ethylsulfanyloxan-3-yl)-2-hydroxyacetate (CID 100978492) is ethyl 2-(2-ethylsulfanyloxan-3-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(2-ethylsulfanyloxan-3-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(2-ethylsulfanyloxan-3-yl)-2-hydroxyacetate is CCOC(=O)C(O)C1CCCOC1SCC.
What is the InChIKey of ethyl 2-(2-ethylsulfanyloxan-3-yl)-2-hydroxyacetate?
The InChIKey is LVHMRYJKJSBRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-3-14-10(13)9(12)8-6-5-7-15-11(8)16-4-2/h8-9,11-12H,3-7H2,1-2H3.
What are the key properties of ethyl 2-(2-ethylsulfanyloxan-3-yl)-2-hydroxyacetate?
ethyl 2-(2-ethylsulfanyloxan-3-yl)-2-hydroxyacetate has a molecular weight of 248.34 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethylsulfanyloxan-3-yl)-2-hydroxyacetate is sourced from PubChem (CID 100978492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).