S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate

C12H14O4S — CID 169458511

IUPACS-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
SMILESCOc1cc(C=CCSC(C)=O)cc(O)c1O
InChIInChI=1S/C12H14O4S/c1-8(13)17-5-3-4-9-6-10(14)12(15)11(7-9)16-2/h3-4,6-7,14-15H,5H2,1-2H3
InChIKeyOTTSFYUJYDRYAW-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.40
Rot. Bonds4

About S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate

S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate (PubChem CID 169458511) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
PubChem CID169458511
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC NameS-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
SMILESCOc1cc(C=CCSC(C)=O)cc(O)c1O
InChIInChI=1S/C12H14O4S/c1-8(13)17-5-3-4-9-6-10(14)12(15)11(7-9)16-2/h3-4,6-7,14-15H,5H2,1-2H3
InChIKeyOTTSFYUJYDRYAW-UHFFFAOYSA-N
XLogP2.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081
S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457080
S-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458491
S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457464
S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458371
(1E,6E)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979
S-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate
CID 169458502
S-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169456781
S-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169458363
(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl]hex-5-en-2-one
CID 162694676
S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076
S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457097

Frequently Asked Questions

What is the IUPAC name of S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate (CID 169458511) is S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate is COc1cc(C=CCSC(C)=O)cc(O)c1O.
What is the InChIKey of S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate?
The InChIKey is OTTSFYUJYDRYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-8(13)17-5-3-4-9-6-10(14)12(15)11(7-9)16-2/h3-4,6-7,14-15H,5H2,1-2H3.
What are the key properties of S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate?
S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate has a molecular weight of 254.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).