ethyl 4-(3-methylbutoxy)-3-methylsulfanyl-2-benzothiophene-1-carboxylate

C17H22O3S2 — CID 23251922

IUPACethyl 4-(3-methylbutoxy)-3-methylsulfanyl-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SC)c2c(OCCC(C)C)cccc12
InChIInChI=1S/C17H22O3S2/c1-5-19-16(18)15-12-7-6-8-13(20-10-9-11(2)3)14(12)17(21-4)22-15/h6-8,11H,5,9-10H2,1-4H3
InChIKeyLUSLAJSQGRZXJF-UHFFFAOYSA-N
MW338.49 g/mol
LogP5.22
Rot. Bonds7

About ethyl 4-(3-methylbutoxy)-3-methylsulfanyl-2-benzothiophene-1-carboxylate

ethyl 4-(3-methylbutoxy)-3-methylsulfanyl-2-benzothiophene-1-carboxylate (PubChem CID 23251922) has the molecular formula C17H22O3S2 and a molecular weight of 338.49 g/mol. Its IUPAC name is ethyl 4-(3-methylbutoxy)-3-methylsulfanyl-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methylbutoxy)-3-methylsulfanyl-2-benzothiophene-1-carboxylate
PubChem CID23251922
Molecular FormulaC17H22O3S2
Molecular Weight338.49 g/mol
Exact Mass338.10
IUPAC Nameethyl 4-(3-methylbutoxy)-3-methylsulfanyl-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SC)c2c(OCCC(C)C)cccc12
InChIInChI=1S/C17H22O3S2/c1-5-19-16(18)15-12-7-6-8-13(20-10-9-11(2)3)14(12)17(21-4)22-15/h6-8,11H,5,9-10H2,1-4H3
InChIKeyLUSLAJSQGRZXJF-UHFFFAOYSA-N
XLogP5.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methylbutoxy)-3-methylsulfanyl-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 4-(3-methylbutoxy)-3-methylsulfanyl-2-benzothiophene-1-carboxylate (CID 23251922) is ethyl 4-(3-methylbutoxy)-3-methylsulfanyl-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-methylbutoxy)-3-methylsulfanyl-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 4-(3-methylbutoxy)-3-methylsulfanyl-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(SC)c2c(OCCC(C)C)cccc12.
What is the InChIKey of ethyl 4-(3-methylbutoxy)-3-methylsulfanyl-2-benzothiophene-1-carboxylate?
The InChIKey is LUSLAJSQGRZXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S2/c1-5-19-16(18)15-12-7-6-8-13(20-10-9-11(2)3)14(12)17(21-4)22-15/h6-8,11H,5,9-10H2,1-4H3.
What are the key properties of ethyl 4-(3-methylbutoxy)-3-methylsulfanyl-2-benzothiophene-1-carboxylate?
ethyl 4-(3-methylbutoxy)-3-methylsulfanyl-2-benzothiophene-1-carboxylate has a molecular weight of 338.49 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylbutoxy)-3-methylsulfanyl-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 23251922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).