ethyl 3-[3-(3,4-dihydroxyphenyl)propylsulfanyl]-2-methylprop-2-enoate

C15H20O4S — CID 175435371

IUPACethyl 3-[3-(3,4-dihydroxyphenyl)propylsulfanyl]-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=CSCCCc1ccc(O)c(O)c1
InChIInChI=1S/C15H20O4S/c1-3-19-15(18)11(2)10-20-8-4-5-12-6-7-13(16)14(17)9-12/h6-7,9-10,16-17H,3-5,8H2,1-2H3
InChIKeyBGKOTYYRSHYRIF-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.23
Rot. Bonds7

About ethyl 3-[3-(3,4-dihydroxyphenyl)propylsulfanyl]-2-methylprop-2-enoate

ethyl 3-[3-(3,4-dihydroxyphenyl)propylsulfanyl]-2-methylprop-2-enoate (PubChem CID 175435371) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is ethyl 3-[3-(3,4-dihydroxyphenyl)propylsulfanyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-(3,4-dihydroxyphenyl)propylsulfanyl]-2-methylprop-2-enoate
PubChem CID175435371
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Nameethyl 3-[3-(3,4-dihydroxyphenyl)propylsulfanyl]-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=CSCCCc1ccc(O)c(O)c1
InChIInChI=1S/C15H20O4S/c1-3-19-15(18)11(2)10-20-8-4-5-12-6-7-13(16)14(17)9-12/h6-7,9-10,16-17H,3-5,8H2,1-2H3
InChIKeyBGKOTYYRSHYRIF-UHFFFAOYSA-N
XLogP3.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
CID 177344511
2-[3-(3,4-dihydroxyphenyl)propylsulfanyl]acetic acid
CID 163273899
ethyl (E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enoate
CID 15311955
ethyl 2-cyano-4-(3,4-dihydroxyphenyl)but-2-enoate
CID 177307249
ethyl 2-(5-butyl-2-hydroxyanilino)-2-oxoacetate
CID 12803550
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate
CID 54379044
3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate
CID 22895335
ethyl (E)-3-[3-amino-2-hydroxy-5-(4-pentylphenyl)sulfanylphenyl]-2-methylprop-2-enoate
CID 70539898
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
CID 162882690
1-(3,4-dihydroxyphenyl)docos-13-en-5-one
CID 85190896

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3,4-dihydroxyphenyl)propylsulfanyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl 3-[3-(3,4-dihydroxyphenyl)propylsulfanyl]-2-methylprop-2-enoate (CID 175435371) is ethyl 3-[3-(3,4-dihydroxyphenyl)propylsulfanyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl 3-[3-(3,4-dihydroxyphenyl)propylsulfanyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl 3-[3-(3,4-dihydroxyphenyl)propylsulfanyl]-2-methylprop-2-enoate is CCOC(=O)C(C)=CSCCCc1ccc(O)c(O)c1.
What is the InChIKey of ethyl 3-[3-(3,4-dihydroxyphenyl)propylsulfanyl]-2-methylprop-2-enoate?
The InChIKey is BGKOTYYRSHYRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-3-19-15(18)11(2)10-20-8-4-5-12-6-7-13(16)14(17)9-12/h6-7,9-10,16-17H,3-5,8H2,1-2H3.
What are the key properties of ethyl 3-[3-(3,4-dihydroxyphenyl)propylsulfanyl]-2-methylprop-2-enoate?
ethyl 3-[3-(3,4-dihydroxyphenyl)propylsulfanyl]-2-methylprop-2-enoate has a molecular weight of 296.39 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3,4-dihydroxyphenyl)propylsulfanyl]-2-methylprop-2-enoate is sourced from PubChem (CID 175435371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).