ethyl 3-butan-2-ylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate

C17H24O3S2 — CID 2778735

IUPACethyl 3-butan-2-ylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SC(C)CC)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C17H24O3S2/c1-6-10(3)21-16-13-11(8-17(4,5)9-12(13)18)14(22-16)15(19)20-7-2/h10H,6-9H2,1-5H3
InChIKeyAMPIBRMRXUZXOA-UHFFFAOYSA-N
MW340.51 g/mol
LogP4.97
Rot. Bonds5

About ethyl 3-butan-2-ylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate

ethyl 3-butan-2-ylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (PubChem CID 2778735) has the molecular formula C17H24O3S2 and a molecular weight of 340.51 g/mol. Its IUPAC name is ethyl 3-butan-2-ylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-butan-2-ylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
PubChem CID2778735
Molecular FormulaC17H24O3S2
Molecular Weight340.51 g/mol
Exact Mass340.12
IUPAC Nameethyl 3-butan-2-ylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SC(C)CC)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C17H24O3S2/c1-6-10(3)21-16-13-11(8-17(4,5)9-12(13)18)14(22-16)15(19)20-7-2/h10H,6-9H2,1-5H3
InChIKeyAMPIBRMRXUZXOA-UHFFFAOYSA-N
XLogP4.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-butan-2-ylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-butan-2-ylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 3-butan-2-ylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (CID 2778735) is ethyl 3-butan-2-ylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 3-butan-2-ylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 3-butan-2-ylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(SC(C)CC)c2c1CC(C)(C)CC2=O.
What is the InChIKey of ethyl 3-butan-2-ylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The InChIKey is AMPIBRMRXUZXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S2/c1-6-10(3)21-16-13-11(8-17(4,5)9-12(13)18)14(22-16)15(19)20-7-2/h10H,6-9H2,1-5H3.
What are the key properties of ethyl 3-butan-2-ylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
ethyl 3-butan-2-ylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate has a molecular weight of 340.51 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butan-2-ylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2778735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).