[1-hydroxy-3-(3-methylsulfanylpropoxy)propan-2-yl] 2-methylprop-2-enoate

C11H20O4S — CID 89274817

IUPAC[1-hydroxy-3-(3-methylsulfanylpropoxy)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CO)COCCCSC
InChIInChI=1S/C11H20O4S/c1-9(2)11(13)15-10(7-12)8-14-5-4-6-16-3/h10,12H,1,4-8H2,2-3H3
InChIKeyOVJDMFZFSHPIRV-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.24
Rot. Bonds9

About [1-hydroxy-3-(3-methylsulfanylpropoxy)propan-2-yl] 2-methylprop-2-enoate

[1-hydroxy-3-(3-methylsulfanylpropoxy)propan-2-yl] 2-methylprop-2-enoate (PubChem CID 89274817) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is [1-hydroxy-3-(3-methylsulfanylpropoxy)propan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-hydroxy-3-(3-methylsulfanylpropoxy)propan-2-yl] 2-methylprop-2-enoate
PubChem CID89274817
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name[1-hydroxy-3-(3-methylsulfanylpropoxy)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CO)COCCCSC
InChIInChI=1S/C11H20O4S/c1-9(2)11(13)15-10(7-12)8-14-5-4-6-16-3/h10,12H,1,4-8H2,2-3H3
InChIKeyOVJDMFZFSHPIRV-UHFFFAOYSA-N
XLogP1.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-[[[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-hydroxypropan-2-yl] 2-methylprop-2-enoate
CID 102146077
ethane-1,2-diol;[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 22129264
(1-hydroxy-3-phosphonooxypropan-2-yl) 2-methylprop-2-enoate
CID 22259480
[1-methoxy-3-(3-methylbut-2-enoxy)propan-2-yl] 2-methylprop-2-enoate
CID 164835881
bis(cyclodecane);[1-[[3-hydroxy-2-(2-methylprop-2-enoyloxy)propoxy]methyl]cyclodecyl]methyl 2-methylprop-2-enoate
CID 67375105
[1-propoxy-3-[3-tris(trimethylsilyloxy)silylpropoxy]propan-2-yl] 2-methylprop-2-enoate
CID 21037504
[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 164782011
butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 122641854
[1-(4-ethenoxybutoxy)-3-(2-methylprop-2-enoylamino)propan-2-yl] 2-methylprop-2-enoate
CID 59637752
[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;(3-hydroxy-2-prop-2-enoyloxypropyl) prop-2-enoate
CID 159044729
(5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate
CID 139913005
1-acetyloxyoctan-4-yl 2-methylprop-2-enoate
CID 87065567

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-(3-methylsulfanylpropoxy)propan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-hydroxy-3-(3-methylsulfanylpropoxy)propan-2-yl] 2-methylprop-2-enoate (CID 89274817) is [1-hydroxy-3-(3-methylsulfanylpropoxy)propan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-hydroxy-3-(3-methylsulfanylpropoxy)propan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-hydroxy-3-(3-methylsulfanylpropoxy)propan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CO)COCCCSC.
What is the InChIKey of [1-hydroxy-3-(3-methylsulfanylpropoxy)propan-2-yl] 2-methylprop-2-enoate?
The InChIKey is OVJDMFZFSHPIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-9(2)11(13)15-10(7-12)8-14-5-4-6-16-3/h10,12H,1,4-8H2,2-3H3.
What are the key properties of [1-hydroxy-3-(3-methylsulfanylpropoxy)propan-2-yl] 2-methylprop-2-enoate?
[1-hydroxy-3-(3-methylsulfanylpropoxy)propan-2-yl] 2-methylprop-2-enoate has a molecular weight of 248.34 g/mol, XLogP of 1.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-(3-methylsulfanylpropoxy)propan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89274817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).