S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate

C13H16O2S — CID 170479705

IUPACS-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(CO)cc1
InChIInChI=1S/C13H16O2S/c1-11(15)16-9-3-2-4-12-5-7-13(10-14)8-6-12/h2,4-8,14H,3,9-10H2,1H3
InChIKeyZETLZVSBXQFGJO-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.86
Rot. Bonds5

About S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate

S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate (PubChem CID 170479705) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
PubChem CID170479705
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC NameS-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(CO)cc1
InChIInChI=1S/C13H16O2S/c1-11(15)16-9-3-2-4-12-5-7-13(10-14)8-6-12/h2,4-8,14H,3,9-10H2,1H3
InChIKeyZETLZVSBXQFGJO-UHFFFAOYSA-N
XLogP2.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(4-butylphenyl)but-3-enyl] ethanethioate
CID 170480340
S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate
CID 170480030
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216
S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate
CID 170479815
S-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170480198
S-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479991
2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid
CID 170480704
tert-butyl 4-(4-acetylsulfanylbut-1-enyl)benzoate
CID 170481035
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387
S-[4-(3-formylphenyl)but-3-enyl] ethanethioate
CID 170479709
S-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate
CID 170480416
5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid
CID 170480540

Frequently Asked Questions

What is the IUPAC name of S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate?
The IUPAC name of S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate (CID 170479705) is S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc(CO)cc1.
What is the InChIKey of S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate?
The InChIKey is ZETLZVSBXQFGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-11(15)16-9-3-2-4-12-5-7-13(10-14)8-6-12/h2,4-8,14H,3,9-10H2,1H3.
What are the key properties of S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate?
S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate has a molecular weight of 236.34 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate is sourced from PubChem (CID 170479705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).