[3-(2-ethylsulfanylacetyl)oxy-2-hydroxypropyl] prop-2-enoate

C10H16O5S — CID 167185117

IUPAC[3-(2-ethylsulfanylacetyl)oxy-2-hydroxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COC(=O)CSCC
InChIInChI=1S/C10H16O5S/c1-3-9(12)14-5-8(11)6-15-10(13)7-16-4-2/h3,8,11H,1,4-7H2,2H3
InChIKeyYYYQMNKRKOXTRL-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.37
Rot. Bonds8

About [3-(2-ethylsulfanylacetyl)oxy-2-hydroxypropyl] prop-2-enoate

[3-(2-ethylsulfanylacetyl)oxy-2-hydroxypropyl] prop-2-enoate (PubChem CID 167185117) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is [3-(2-ethylsulfanylacetyl)oxy-2-hydroxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(2-ethylsulfanylacetyl)oxy-2-hydroxypropyl] prop-2-enoate
PubChem CID167185117
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Name[3-(2-ethylsulfanylacetyl)oxy-2-hydroxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COC(=O)CSCC
InChIInChI=1S/C10H16O5S/c1-3-9(12)14-5-8(11)6-15-10(13)7-16-4-2/h3,8,11H,1,4-7H2,2H3
InChIKeyYYYQMNKRKOXTRL-UHFFFAOYSA-N
XLogP0.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate
CID 123812223
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
CID 176752228
(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylpropanoate
CID 88553143
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
(2-hydroxy-3-sulfanylpropyl) prop-2-enoate
CID 90160037
(Z)-4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-4-oxobut-2-enoic acid
CID 90382332
2-hydroxy-3-prop-2-enoyloxypropanoic acid
CID 118523879
[3-(diethylamino)-2-hydroxypropyl] prop-2-enoate;hydroiodide
CID 173034906
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate
CID 123574852
diethyl-(2-hydroxy-3-prop-2-enoyloxypropyl)azanium fluoride
CID 87218021

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethylsulfanylacetyl)oxy-2-hydroxypropyl] prop-2-enoate?
The IUPAC name of [3-(2-ethylsulfanylacetyl)oxy-2-hydroxypropyl] prop-2-enoate (CID 167185117) is [3-(2-ethylsulfanylacetyl)oxy-2-hydroxypropyl] prop-2-enoate.
What is the SMILES notation for [3-(2-ethylsulfanylacetyl)oxy-2-hydroxypropyl] prop-2-enoate?
The canonical SMILES for [3-(2-ethylsulfanylacetyl)oxy-2-hydroxypropyl] prop-2-enoate is C=CC(=O)OCC(O)COC(=O)CSCC.
What is the InChIKey of [3-(2-ethylsulfanylacetyl)oxy-2-hydroxypropyl] prop-2-enoate?
The InChIKey is YYYQMNKRKOXTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c1-3-9(12)14-5-8(11)6-15-10(13)7-16-4-2/h3,8,11H,1,4-7H2,2H3.
What are the key properties of [3-(2-ethylsulfanylacetyl)oxy-2-hydroxypropyl] prop-2-enoate?
[3-(2-ethylsulfanylacetyl)oxy-2-hydroxypropyl] prop-2-enoate has a molecular weight of 248.30 g/mol, XLogP of 0.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethylsulfanylacetyl)oxy-2-hydroxypropyl] prop-2-enoate is sourced from PubChem (CID 167185117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).