S-[3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)prop-2-enyl] ethanethioate

C15H16O2S — CID 169457926

IUPACS-[3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc2c(c1)CCC(=O)C2
InChIInChI=1S/C15H16O2S/c1-11(16)18-8-2-3-12-4-5-14-10-15(17)7-6-13(14)9-12/h2-5,9H,6-8,10H2,1H3
InChIKeyQFUZCCOFZAIKFK-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.04
Rot. Bonds3

About S-[3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)prop-2-enyl] ethanethioate

S-[3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)prop-2-enyl] ethanethioate (PubChem CID 169457926) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is S-[3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)prop-2-enyl] ethanethioate
PubChem CID169457926
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC NameS-[3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc2c(c1)CCC(=O)C2
InChIInChI=1S/C15H16O2S/c1-11(16)18-8-2-3-12-4-5-14-10-15(17)7-6-13(14)9-12/h2-5,9H,6-8,10H2,1H3
InChIKeyQFUZCCOFZAIKFK-UHFFFAOYSA-N
XLogP3.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.04
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-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)prop-2-enyl] ethanethioate (CID 169457926) is S-[3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc2c(c1)CCC(=O)C2.
What is the InChIKey of S-[3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)prop-2-enyl] ethanethioate?
The InChIKey is QFUZCCOFZAIKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2S/c1-11(16)18-8-2-3-12-4-5-14-10-15(17)7-6-13(14)9-12/h2-5,9H,6-8,10H2,1H3.
What are the key properties of S-[3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)prop-2-enyl] ethanethioate?
S-[3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)prop-2-enyl] ethanethioate has a molecular weight of 260.36 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).