S-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate

C13H16O2S — CID 169457133

IUPACS-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1c(C)cc(O)cc1C
InChIInChI=1S/C13H16O2S/c1-9-7-12(15)8-10(2)13(9)5-4-6-16-11(3)14/h4-5,7-8,15H,6H2,1-3H3
InChIKeySWFHZPDRCALGQK-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.30
Rot. Bonds3

About S-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate

S-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate (PubChem CID 169457133) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is S-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate
PubChem CID169457133
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC NameS-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1c(C)cc(O)cc1C
InChIInChI=1S/C13H16O2S/c1-9-7-12(15)8-10(2)13(9)5-4-6-16-11(3)14/h4-5,7-8,15H,6H2,1-3H3
InChIKeySWFHZPDRCALGQK-UHFFFAOYSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.30
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-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate
CID 169458314
S-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169456781
S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate
CID 169456739
S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457097
2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid
CID 169457468
S-(3-anthracen-9-ylprop-2-enyl) ethanethioate
CID 169458206
S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169456711
S-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate
CID 169457226
S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169457521
S-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169457199
S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate
CID 169457195
S-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457210

Frequently Asked Questions

What is the IUPAC name of S-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate (CID 169457133) is S-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1c(C)cc(O)cc1C.
What is the InChIKey of S-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate?
The InChIKey is SWFHZPDRCALGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-9-7-12(15)8-10(2)13(9)5-4-6-16-11(3)14/h4-5,7-8,15H,6H2,1-3H3.
What are the key properties of S-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate?
S-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate has a molecular weight of 236.34 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).