3-methylsulfanylpropyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate

C15H22O3S — CID 175627944

IUPAC3-methylsulfanylpropyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
SMILESCSCCCOC(=O)CCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C15H22O3S/c1-11-9-13(10-12(2)15(11)17)5-6-14(16)18-7-4-8-19-3/h9-10,17H,4-8H2,1-3H3
InChIKeyKPFBZPRDJPZSAQ-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.24
Rot. Bonds7

About 3-methylsulfanylpropyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate

3-methylsulfanylpropyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate (PubChem CID 175627944) has the molecular formula C15H22O3S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-methylsulfanylpropyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate.

Molecular Properties

Compound Name3-methylsulfanylpropyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
PubChem CID175627944
Molecular FormulaC15H22O3S
Molecular Weight282.41 g/mol
Exact Mass282.13
IUPAC Name3-methylsulfanylpropyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
SMILESCSCCCOC(=O)CCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C15H22O3S/c1-11-9-13(10-12(2)15(11)17)5-6-14(16)18-7-4-8-19-3/h9-10,17H,4-8H2,1-3H3
InChIKeyKPFBZPRDJPZSAQ-UHFFFAOYSA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862125
tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030
[10-(4-hydroxy-3,5-dimethylphenyl)-8-oxodecyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 20678205
octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate
CID 67623426
2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 91018699
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]decyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159472102
2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159586009
2-[[2-[2-[3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoyloxy]ethylamino]-2-oxoacetyl]amino]ethyl 3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoate
CID 139646415
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;ethene;formaldehyde
CID 158902854
4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 54074371
2-[3-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 58260457

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate?
The IUPAC name of 3-methylsulfanylpropyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate (CID 175627944) is 3-methylsulfanylpropyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate.
What is the SMILES notation for 3-methylsulfanylpropyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate?
The canonical SMILES for 3-methylsulfanylpropyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate is CSCCCOC(=O)CCc1cc(C)c(O)c(C)c1.
What is the InChIKey of 3-methylsulfanylpropyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate?
The InChIKey is KPFBZPRDJPZSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-11-9-13(10-12(2)15(11)17)5-6-14(16)18-7-4-8-19-3/h9-10,17H,4-8H2,1-3H3.
What are the key properties of 3-methylsulfanylpropyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate?
3-methylsulfanylpropyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate has a molecular weight of 282.41 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate is sourced from PubChem (CID 175627944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).