ethyl [1]benzothiolo[6,7-f][1,3]benzodioxole-4-carboxylate

C16H12O4S — CID 177472226

IUPACethyl [1]benzothiolo[6,7-f][1,3]benzodioxole-4-carboxylate
SMILESCCOC(=O)c1cc2cc3c(cc2c2sccc12)OCO3
InChIInChI=1S/C16H12O4S/c1-2-18-16(17)12-5-9-6-13-14(20-8-19-13)7-11(9)15-10(12)3-4-21-15/h3-7H,2,8H2,1H3
InChIKeyARAGMPFKZLWHHJ-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.96
Rot. Bonds2

About ethyl [1]benzothiolo[6,7-f][1,3]benzodioxole-4-carboxylate

ethyl [1]benzothiolo[6,7-f][1,3]benzodioxole-4-carboxylate (PubChem CID 177472226) has the molecular formula C16H12O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is ethyl [1]benzothiolo[6,7-f][1,3]benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl [1]benzothiolo[6,7-f][1,3]benzodioxole-4-carboxylate
PubChem CID177472226
Molecular FormulaC16H12O4S
Molecular Weight300.34 g/mol
Exact Mass300.05
IUPAC Nameethyl [1]benzothiolo[6,7-f][1,3]benzodioxole-4-carboxylate
SMILESCCOC(=O)c1cc2cc3c(cc2c2sccc12)OCO3
InChIInChI=1S/C16H12O4S/c1-2-18-16(17)12-5-9-6-13-14(20-8-19-13)7-11(9)15-10(12)3-4-21-15/h3-7H,2,8H2,1H3
InChIKeyARAGMPFKZLWHHJ-UHFFFAOYSA-N
XLogP3.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl [1]benzothiolo[6,7-f][1,3]benzodioxole-4-carboxylate?
The IUPAC name of ethyl [1]benzothiolo[6,7-f][1,3]benzodioxole-4-carboxylate (CID 177472226) is ethyl [1]benzothiolo[6,7-f][1,3]benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl [1]benzothiolo[6,7-f][1,3]benzodioxole-4-carboxylate?
The canonical SMILES for ethyl [1]benzothiolo[6,7-f][1,3]benzodioxole-4-carboxylate is CCOC(=O)c1cc2cc3c(cc2c2sccc12)OCO3.
What is the InChIKey of ethyl [1]benzothiolo[6,7-f][1,3]benzodioxole-4-carboxylate?
The InChIKey is ARAGMPFKZLWHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S/c1-2-18-16(17)12-5-9-6-13-14(20-8-19-13)7-11(9)15-10(12)3-4-21-15/h3-7H,2,8H2,1H3.
What are the key properties of ethyl [1]benzothiolo[6,7-f][1,3]benzodioxole-4-carboxylate?
ethyl [1]benzothiolo[6,7-f][1,3]benzodioxole-4-carboxylate has a molecular weight of 300.34 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [1]benzothiolo[6,7-f][1,3]benzodioxole-4-carboxylate is sourced from PubChem (CID 177472226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).