ethyl 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

C12H14O3S2 — CID 2778748

IUPACethyl 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SC)c2c1CCCC2=O
InChIInChI=1S/C12H14O3S2/c1-3-15-11(14)10-7-5-4-6-8(13)9(7)12(16-2)17-10/h3-6H2,1-2H3
InChIKeyBHVLZDJJLSBOHJ-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.17
Rot. Bonds3

About ethyl 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

ethyl 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (PubChem CID 2778748) has the molecular formula C12H14O3S2 and a molecular weight of 270.37 g/mol. Its IUPAC name is ethyl 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
PubChem CID2778748
Molecular FormulaC12H14O3S2
Molecular Weight270.37 g/mol
Exact Mass270.04
IUPAC Nameethyl 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SC)c2c1CCCC2=O
InChIInChI=1S/C12H14O3S2/c1-3-15-11(14)10-7-5-4-6-8(13)9(7)12(16-2)17-10/h3-6H2,1-2H3
InChIKeyBHVLZDJJLSBOHJ-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (CID 2778748) is ethyl 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(SC)c2c1CCCC2=O.
What is the InChIKey of ethyl 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The InChIKey is BHVLZDJJLSBOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S2/c1-3-15-11(14)10-7-5-4-6-8(13)9(7)12(16-2)17-10/h3-6H2,1-2H3.
What are the key properties of ethyl 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
ethyl 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate has a molecular weight of 270.37 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2778748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).