ethyl (Z)-3-(2,3-dihydroxypropylsulfanyl)-2-hydroxyprop-2-enoate

C8H14O5S — CID 87713325

IUPACethyl (Z)-3-(2,3-dihydroxypropylsulfanyl)-2-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(O)=C/SCC(O)CO
InChIInChI=1S/C8H14O5S/c1-2-13-8(12)7(11)5-14-4-6(10)3-9/h5-6,9-11H,2-4H2,1H3/b7-5-
InChIKeyMUIRHYVHKOFBMY-ALCCZGGFSA-N
MW222.26 g/mol
LogP0.04
Rot. Bonds6

About ethyl (Z)-3-(2,3-dihydroxypropylsulfanyl)-2-hydroxyprop-2-enoate

ethyl (Z)-3-(2,3-dihydroxypropylsulfanyl)-2-hydroxyprop-2-enoate (PubChem CID 87713325) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is ethyl (Z)-3-(2,3-dihydroxypropylsulfanyl)-2-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2,3-dihydroxypropylsulfanyl)-2-hydroxyprop-2-enoate
PubChem CID87713325
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Nameethyl (Z)-3-(2,3-dihydroxypropylsulfanyl)-2-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(O)=C/SCC(O)CO
InChIInChI=1S/C8H14O5S/c1-2-13-8(12)7(11)5-14-4-6(10)3-9/h5-6,9-11H,2-4H2,1H3/b7-5-
InChIKeyMUIRHYVHKOFBMY-ALCCZGGFSA-N
XLogP0.04
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate
CID 90233664
diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640
ethyl acetate;propane-1,2,3-triol
CID 23448368
2,3-dihydroxypropyl ethyl carbonate
CID 87609123
methyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate
CID 79889268
ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate
CID 11053233
carbon dioxide;ethyl methyl carbonate;propane-1,2,3-triol;dihydrate
CID 160666750
ethyl 2-(2,3-dihydroxypropoxy)acetate
CID 57225948
diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate
CID 134885080
ethyl 2-(2,3-dihydroxypropoxy)butanoate
CID 174629792
ethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate
CID 82775235
ethyl 2-hydroxyhexa-2,4-dienoate
CID 88829669

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(2,3-dihydroxypropylsulfanyl)-2-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(2,3-dihydroxypropylsulfanyl)-2-hydroxyprop-2-enoate (CID 87713325) is ethyl (Z)-3-(2,3-dihydroxypropylsulfanyl)-2-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2,3-dihydroxypropylsulfanyl)-2-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2,3-dihydroxypropylsulfanyl)-2-hydroxyprop-2-enoate is CCOC(=O)/C(O)=C/SCC(O)CO.
What is the InChIKey of ethyl (Z)-3-(2,3-dihydroxypropylsulfanyl)-2-hydroxyprop-2-enoate?
The InChIKey is MUIRHYVHKOFBMY-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H14O5S/c1-2-13-8(12)7(11)5-14-4-6(10)3-9/h5-6,9-11H,2-4H2,1H3/b7-5-.
What are the key properties of ethyl (Z)-3-(2,3-dihydroxypropylsulfanyl)-2-hydroxyprop-2-enoate?
ethyl (Z)-3-(2,3-dihydroxypropylsulfanyl)-2-hydroxyprop-2-enoate has a molecular weight of 222.26 g/mol, XLogP of 0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2,3-dihydroxypropylsulfanyl)-2-hydroxyprop-2-enoate is sourced from PubChem (CID 87713325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).