S-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate

C19H28O2S — CID 169458363

IUPACS-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H28O2S/c1-13(20)22-10-8-9-14-11-15(18(2,3)4)17(21)16(12-14)19(5,6)7/h8-9,11-12,21H,10H2,1-7H3
InChIKeyJLMGWIMUWSRJPX-UHFFFAOYSA-N
MW320.50 g/mol
LogP5.28
Rot. Bonds3

About S-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate

S-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate (PubChem CID 169458363) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is S-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate
PubChem CID169458363
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC NameS-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H28O2S/c1-13(20)22-10-8-9-14-11-15(18(2,3)4)17(21)16(12-14)19(5,6)7/h8-9,11-12,21H,10H2,1-7H3
InChIKeyJLMGWIMUWSRJPX-UHFFFAOYSA-N
XLogP5.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458511
S-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169456781
(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione
CID 173345608
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
CID 169456703
S-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457210
S-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate
CID 169457133
S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate
CID 169456623
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 139466693
S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate
CID 169457957
methyl 4-(3-acetylsulfanylprop-1-enyl)-1H-pyrrole-2-carboxylate
CID 169457274
S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate
CID 169456879

Frequently Asked Questions

What is the IUPAC name of S-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate (CID 169458363) is S-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of S-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate?
The InChIKey is JLMGWIMUWSRJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2S/c1-13(20)22-10-8-9-14-11-15(18(2,3)4)17(21)16(12-14)19(5,6)7/h8-9,11-12,21H,10H2,1-7H3.
What are the key properties of S-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate?
S-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate has a molecular weight of 320.50 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).