ethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate

C12H9NO2S2 — CID 10563526

IUPACethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=C=S)sc2ccccc12
InChIInChI=1S/C12H9NO2S2/c1-2-15-12(14)10-8-5-3-4-6-9(8)17-11(10)13-7-16/h3-6H,2H2,1H3
InChIKeyOCNOVMLZZOBVSX-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.81
Rot. Bonds3

About ethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate

ethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate (PubChem CID 10563526) has the molecular formula C12H9NO2S2 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate
PubChem CID10563526
Molecular FormulaC12H9NO2S2
Molecular Weight263.34 g/mol
Exact Mass263.01
IUPAC Nameethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=C=S)sc2ccccc12
InChIInChI=1S/C12H9NO2S2/c1-2-15-12(14)10-8-5-3-4-6-9(8)17-11(10)13-7-16/h3-6H,2H2,1H3
InChIKeyOCNOVMLZZOBVSX-UHFFFAOYSA-N
XLogP3.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate (CID 10563526) is ethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N=C=S)sc2ccccc12.
What is the InChIKey of ethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate?
The InChIKey is OCNOVMLZZOBVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2S2/c1-2-15-12(14)10-8-5-3-4-6-9(8)17-11(10)13-7-16/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate?
ethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 10563526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).