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

C14H18O2S — CID 170480030

IUPACS-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(CO)c(C)c1
InChIInChI=1S/C14H18O2S/c1-11-9-13(6-7-14(11)10-15)5-3-4-8-17-12(2)16/h3,5-7,9,15H,4,8,10H2,1-2H3
InChIKeyCJLMRDYSIOFUCW-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.17
Rot. Bonds5

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

S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate (PubChem CID 170480030) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate
PubChem CID170480030
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC NameS-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(CO)c(C)c1
InChIInChI=1S/C14H18O2S/c1-11-9-13(6-7-14(11)10-15)5-3-4-8-17-12(2)16/h3,5-7,9,15H,4,8,10H2,1-2H3
InChIKeyCJLMRDYSIOFUCW-UHFFFAOYSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.17
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-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479991
S-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170480198
3-[4-(hydroxymethyl)-3-methylphenyl]prop-2-en-1-ol
CID 169453245
S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479705
S-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate
CID 170480139
2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid
CID 170480631
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216
S-[4-(3-formylphenyl)but-3-enyl] ethanethioate
CID 170479709
5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid
CID 170480540
S-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate
CID 170480416
S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate
CID 170479646

Frequently Asked Questions

What is the IUPAC name of S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate?
The IUPAC name of S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate (CID 170480030) is S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc(CO)c(C)c1.
What is the InChIKey of S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate?
The InChIKey is CJLMRDYSIOFUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-11-9-13(6-7-14(11)10-15)5-3-4-8-17-12(2)16/h3,5-7,9,15H,4,8,10H2,1-2H3.
What are the key properties of S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate?
S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate has a molecular weight of 250.36 g/mol, XLogP of 3.17, 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)-3-methylphenyl]but-3-enyl] ethanethioate is sourced from PubChem (CID 170480030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).