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

C14H18OS — CID 170479646

IUPACS-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1c(C)cccc1C
InChIInChI=1S/C14H18OS/c1-11-7-6-8-12(2)14(11)9-4-5-10-16-13(3)15/h4,6-9H,5,10H2,1-3H3
InChIKeyVPZVIUAUEXSTGO-UHFFFAOYSA-N
MW234.36 g/mol
LogP3.99
Rot. Bonds4

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

S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate (PubChem CID 170479646) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate
PubChem CID170479646
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC NameS-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1c(C)cccc1C
InChIInChI=1S/C14H18OS/c1-11-7-6-8-12(2)14(11)9-4-5-10-16-13(3)15/h4,6-9H,5,10H2,1-3H3
InChIKeyVPZVIUAUEXSTGO-UHFFFAOYSA-N
XLogP3.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,3-difluorophenyl)but-3-enyl] ethanethioate
CID 170479664
2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic acid
CID 170480547
S-[4-(3-formylphenyl)but-3-enyl] ethanethioate
CID 170479709
S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate
CID 170480030
2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid
CID 169457468
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216
S-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate
CID 170480139
S-[4-(3-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479718
S-[4-(3-ethynylphenyl)but-3-enyl] ethanethioate
CID 170479638
S-[4-(3-cyanophenyl)but-3-enyl] ethanethioate
CID 170479813
S-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate
CID 169457226
4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid
CID 170480397

Frequently Asked Questions

What is the IUPAC name of S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate (CID 170479646) is S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1c(C)cccc1C.
What is the InChIKey of S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate?
The InChIKey is VPZVIUAUEXSTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c1-11-7-6-8-12(2)14(11)9-4-5-10-16-13(3)15/h4,6-9H,5,10H2,1-3H3.
What are the key properties of S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate?
S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate has a molecular weight of 234.36 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170479646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).