ethenyl 5-acetylsulfanylnaphthalene-1-carboxylate

C15H12O3S — CID 139751821

IUPACethenyl 5-acetylsulfanylnaphthalene-1-carboxylate
SMILESC=COC(=O)c1cccc2c(SC(C)=O)cccc12
InChIInChI=1S/C15H12O3S/c1-3-18-15(17)13-8-4-7-12-11(13)6-5-9-14(12)19-10(2)16/h3-9H,1H2,2H3
InChIKeyYPGRBZRPMQCCGK-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.78
Rot. Bonds3

About ethenyl 5-acetylsulfanylnaphthalene-1-carboxylate

ethenyl 5-acetylsulfanylnaphthalene-1-carboxylate (PubChem CID 139751821) has the molecular formula C15H12O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is ethenyl 5-acetylsulfanylnaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethenyl 5-acetylsulfanylnaphthalene-1-carboxylate
PubChem CID139751821
Molecular FormulaC15H12O3S
Molecular Weight272.33 g/mol
Exact Mass272.05
IUPAC Nameethenyl 5-acetylsulfanylnaphthalene-1-carboxylate
SMILESC=COC(=O)c1cccc2c(SC(C)=O)cccc12
InChIInChI=1S/C15H12O3S/c1-3-18-15(17)13-8-4-7-12-11(13)6-5-9-14(12)19-10(2)16/h3-9H,1H2,2H3
InChIKeyYPGRBZRPMQCCGK-UHFFFAOYSA-N
XLogP3.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethenyl 2-naphthalen-1-ylbenzoate
CID 67204463
ethene;ethenyl 2-hydroxybenzoate
CID 159926426
S-(2-acetylphenyl) ethanethioate
CID 118319809
ethenol;2-ethenoxycarbonylbenzoic acid
CID 174432530
1-(5-methylnaphthalen-1-yl)prop-2-en-1-one
CID 89106757
tert-butyl 5-acetylnaphthalene-1-carboxylate
CID 155204418
ethenyl benzoate;2-methylprop-1-ene
CID 174957134
2-ethenoxycarbonyl-3-hydroxybenzoic acid
CID 54475274
ethenyl 4-acetyl-1H-indazole-3-carboxylate
CID 67480598
ethenyl benzoate
CID 158178912
dimethyl 2-[(2-acetylsulfanylphenyl)-hydroxymethylidene]propanedioate
CID 54742632
S-(2,6-dimethylphenyl) ethanethioate
CID 14148890

Frequently Asked Questions

What is the IUPAC name of ethenyl 5-acetylsulfanylnaphthalene-1-carboxylate?
The IUPAC name of ethenyl 5-acetylsulfanylnaphthalene-1-carboxylate (CID 139751821) is ethenyl 5-acetylsulfanylnaphthalene-1-carboxylate.
What is the SMILES notation for ethenyl 5-acetylsulfanylnaphthalene-1-carboxylate?
The canonical SMILES for ethenyl 5-acetylsulfanylnaphthalene-1-carboxylate is C=COC(=O)c1cccc2c(SC(C)=O)cccc12.
What is the InChIKey of ethenyl 5-acetylsulfanylnaphthalene-1-carboxylate?
The InChIKey is YPGRBZRPMQCCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S/c1-3-18-15(17)13-8-4-7-12-11(13)6-5-9-14(12)19-10(2)16/h3-9H,1H2,2H3.
What are the key properties of ethenyl 5-acetylsulfanylnaphthalene-1-carboxylate?
ethenyl 5-acetylsulfanylnaphthalene-1-carboxylate has a molecular weight of 272.33 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 5-acetylsulfanylnaphthalene-1-carboxylate is sourced from PubChem (CID 139751821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).