S-[3-(2-hydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate

C12H14O3S — CID 169457045

IUPACS-[3-(2-hydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
SMILESCOc1ccc(O)c(C=CCSC(C)=O)c1
InChIInChI=1S/C12H14O3S/c1-9(13)16-7-3-4-10-8-11(15-2)5-6-12(10)14/h3-6,8,14H,7H2,1-2H3
InChIKeyAAFHJVOTKAOWQC-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.69
Rot. Bonds4

About S-[3-(2-hydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate

S-[3-(2-hydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate (PubChem CID 169457045) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is S-[3-(2-hydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-hydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
PubChem CID169457045
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC NameS-[3-(2-hydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
SMILESCOc1ccc(O)c(C=CCSC(C)=O)c1
InChIInChI=1S/C12H14O3S/c1-9(13)16-7-3-4-10-8-11(15-2)5-6-12(10)14/h3-6,8,14H,7H2,1-2H3
InChIKeyAAFHJVOTKAOWQC-UHFFFAOYSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(2-bromo-4-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458411
2-(3-hydroxyprop-1-enyl)-4-methoxyphenol
CID 169453185
4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one
CID 67020173
2-[(E)-5-hydroxypent-1-enyl]-4-methoxyphenol
CID 59969522
4-(2-hydroxy-5-methoxyphenyl)but-3-enenitrile
CID 170799520
S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076
(E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enamide
CID 55266805
S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458511
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
S-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458491
2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid
CID 169457797

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-hydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2-hydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate (CID 169457045) is S-[3-(2-hydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(2-hydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2-hydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate is COc1ccc(O)c(C=CCSC(C)=O)c1.
What is the InChIKey of S-[3-(2-hydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate?
The InChIKey is AAFHJVOTKAOWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-9(13)16-7-3-4-10-8-11(15-2)5-6-12(10)14/h3-6,8,14H,7H2,1-2H3.
What are the key properties of S-[3-(2-hydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate?
S-[3-(2-hydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate has a molecular weight of 238.31 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-hydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).