1-hydroxyethenyl 3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanyl-2-methylpropanoate

C13H20O6S — CID 90322710

IUPAC1-hydroxyethenyl 3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanyl-2-methylpropanoate
SMILESC=C(O)OC(=O)C(C)CSCC(O)COC(=O)C(=C)C
InChIInChI=1S/C13H20O6S/c1-8(2)12(16)18-5-11(15)7-20-6-9(3)13(17)19-10(4)14/h9,11,14-15H,1,4-7H2,2-3H3
InChIKeyIHOIZQVJEMMTQA-UHFFFAOYSA-N
MW304.36 g/mol
LogP1.41
Rot. Bonds9

About 1-hydroxyethenyl 3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanyl-2-methylpropanoate

1-hydroxyethenyl 3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanyl-2-methylpropanoate (PubChem CID 90322710) has the molecular formula C13H20O6S and a molecular weight of 304.36 g/mol. Its IUPAC name is 1-hydroxyethenyl 3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Name1-hydroxyethenyl 3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanyl-2-methylpropanoate
PubChem CID90322710
Molecular FormulaC13H20O6S
Molecular Weight304.36 g/mol
Exact Mass304.10
IUPAC Name1-hydroxyethenyl 3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanyl-2-methylpropanoate
SMILESC=C(O)OC(=O)C(C)CSCC(O)COC(=O)C(=C)C
InChIInChI=1S/C13H20O6S/c1-8(2)12(16)18-5-11(15)7-20-6-9(3)13(17)19-10(4)14/h9,11,14-15H,1,4-7H2,2-3H3
InChIKeyIHOIZQVJEMMTQA-UHFFFAOYSA-N
XLogP1.41
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methanidyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2-methylpropanoate;rutherfordium
CID 59108108
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-tert-butylsulfanyl-2-methylpropanoate
CID 155346560
[amino-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanylmethylidene]azanium
CID 20727766
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
[3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428941
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate
CID 87605994
triethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]azanium chloride
CID 18541546

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethenyl 3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanyl-2-methylpropanoate?
The IUPAC name of 1-hydroxyethenyl 3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanyl-2-methylpropanoate (CID 90322710) is 1-hydroxyethenyl 3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanyl-2-methylpropanoate.
What is the SMILES notation for 1-hydroxyethenyl 3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanyl-2-methylpropanoate?
The canonical SMILES for 1-hydroxyethenyl 3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanyl-2-methylpropanoate is C=C(O)OC(=O)C(C)CSCC(O)COC(=O)C(=C)C.
What is the InChIKey of 1-hydroxyethenyl 3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanyl-2-methylpropanoate?
The InChIKey is IHOIZQVJEMMTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6S/c1-8(2)12(16)18-5-11(15)7-20-6-9(3)13(17)19-10(4)14/h9,11,14-15H,1,4-7H2,2-3H3.
What are the key properties of 1-hydroxyethenyl 3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanyl-2-methylpropanoate?
1-hydroxyethenyl 3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanyl-2-methylpropanoate has a molecular weight of 304.36 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethenyl 3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 90322710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).