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

C15H20O3S2 — CID 2778745

IUPACethyl 3-butylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCCCSc1sc(C(=O)OCC)c2c1C(=O)CCC2
InChIInChI=1S/C15H20O3S2/c1-3-5-9-19-15-12-10(7-6-8-11(12)16)13(20-15)14(17)18-4-2/h3-9H2,1-2H3
InChIKeyHCROBYJGELKPTO-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.34
Rot. Bonds6

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

ethyl 3-butylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (PubChem CID 2778745) has the molecular formula C15H20O3S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is ethyl 3-butylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-butylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
PubChem CID2778745
Molecular FormulaC15H20O3S2
Molecular Weight312.46 g/mol
Exact Mass312.09
IUPAC Nameethyl 3-butylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCCCSc1sc(C(=O)OCC)c2c1C(=O)CCC2
InChIInChI=1S/C15H20O3S2/c1-3-5-9-19-15-12-10(7-6-8-11(12)16)13(20-15)14(17)18-4-2/h3-9H2,1-2H3
InChIKeyHCROBYJGELKPTO-UHFFFAOYSA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-butylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 3-butylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (CID 2778745) is ethyl 3-butylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 3-butylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 3-butylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is CCCCSc1sc(C(=O)OCC)c2c1C(=O)CCC2.
What is the InChIKey of ethyl 3-butylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The InChIKey is HCROBYJGELKPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S2/c1-3-5-9-19-15-12-10(7-6-8-11(12)16)13(20-15)14(17)18-4-2/h3-9H2,1-2H3.
What are the key properties of ethyl 3-butylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
ethyl 3-butylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate has a molecular weight of 312.46 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2778745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).