ethyl 1-acetyloxydibenzothiophene-3-carboxylate

C17H14O4S — CID 21192143

IUPACethyl 1-acetyloxydibenzothiophene-3-carboxylate
SMILESCCOC(=O)c1cc(OC(C)=O)c2c(c1)sc1ccccc12
InChIInChI=1S/C17H14O4S/c1-3-20-17(19)11-8-13(21-10(2)18)16-12-6-4-5-7-14(12)22-15(16)9-11/h4-9H,3H2,1-2H3
InChIKeyXYMVTKQNSHSQLS-UHFFFAOYSA-N
MW314.36 g/mol
LogP4.16
Rot. Bonds3

About ethyl 1-acetyloxydibenzothiophene-3-carboxylate

ethyl 1-acetyloxydibenzothiophene-3-carboxylate (PubChem CID 21192143) has the molecular formula C17H14O4S and a molecular weight of 314.36 g/mol. Its IUPAC name is ethyl 1-acetyloxydibenzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyloxydibenzothiophene-3-carboxylate
PubChem CID21192143
Molecular FormulaC17H14O4S
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Nameethyl 1-acetyloxydibenzothiophene-3-carboxylate
SMILESCCOC(=O)c1cc(OC(C)=O)c2c(c1)sc1ccccc12
InChIInChI=1S/C17H14O4S/c1-3-20-17(19)11-8-13(21-10(2)18)16-12-6-4-5-7-14(12)22-15(16)9-11/h4-9H,3H2,1-2H3
InChIKeyXYMVTKQNSHSQLS-UHFFFAOYSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl thieno[3,2-b][1]benzothiole-2-carboxylate
CID 56691109
ethyl 4-acetyloxy-7-methoxynaphthalene-2-carboxylate
CID 14971234
ethyl 3-amino-9-oxothioxanthene-2-carboxylate
CID 175165934
ethyl 4-acetyloxy-1-(2-hydroxyethyl)naphthalene-2-carboxylate
CID 11681016
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
ethyl 4-methoxy-1-benzothiophene-6-carboxylate
CID 11459009
ethyl 4-[5-(2-acetyloxyphenyl)pyrimidin-2-yl]benzoate
CID 139878694
ethyl 4-(2-chloro-1-benzothiophen-3-yl)benzoate
CID 45113805
ethyl 7-aminodibenzothiophene-3-carboxylate
CID 13065121
(4-methyldibenzothiophen-3-yl) acetate
CID 59573083
ethyl 5-acetyloxy-6-iodopyridine-3-carboxylate
CID 154776202
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyloxydibenzothiophene-3-carboxylate?
The IUPAC name of ethyl 1-acetyloxydibenzothiophene-3-carboxylate (CID 21192143) is ethyl 1-acetyloxydibenzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 1-acetyloxydibenzothiophene-3-carboxylate?
The canonical SMILES for ethyl 1-acetyloxydibenzothiophene-3-carboxylate is CCOC(=O)c1cc(OC(C)=O)c2c(c1)sc1ccccc12.
What is the InChIKey of ethyl 1-acetyloxydibenzothiophene-3-carboxylate?
The InChIKey is XYMVTKQNSHSQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4S/c1-3-20-17(19)11-8-13(21-10(2)18)16-12-6-4-5-7-14(12)22-15(16)9-11/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 1-acetyloxydibenzothiophene-3-carboxylate?
ethyl 1-acetyloxydibenzothiophene-3-carboxylate has a molecular weight of 314.36 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyloxydibenzothiophene-3-carboxylate is sourced from PubChem (CID 21192143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).