S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate

C14H16O2S — CID 169457521

IUPACS-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(C(C)=O)ccc1C
InChIInChI=1S/C14H16O2S/c1-10-6-7-14(11(2)15)9-13(10)5-4-8-17-12(3)16/h4-7,9H,8H2,1-3H3
InChIKeyUCLDDMQSWVPDKQ-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.49
Rot. Bonds4

About S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate

S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate (PubChem CID 169457521) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate
PubChem CID169457521
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC NameS-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(C(C)=O)ccc1C
InChIInChI=1S/C14H16O2S/c1-10-6-7-14(11(2)15)9-13(10)5-4-8-17-12(3)16/h4-7,9H,8H2,1-3H3
InChIKeyUCLDDMQSWVPDKQ-UHFFFAOYSA-N
XLogP3.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate (CID 169457521) is S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cc(C(C)=O)ccc1C.
What is the InChIKey of S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate?
The InChIKey is UCLDDMQSWVPDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-10-6-7-14(11(2)15)9-13(10)5-4-8-17-12(3)16/h4-7,9H,8H2,1-3H3.
What are the key properties of S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate?
S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate has a molecular weight of 248.35 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).