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

C15H20O3S2 — CID 2778817

IUPACethyl 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SCC)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C15H20O3S2/c1-5-18-13(17)12-9-7-15(3,4)8-10(16)11(9)14(20-12)19-6-2/h5-8H2,1-4H3
InChIKeyJDZHCMKRPNLTTD-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.19
Rot. Bonds4

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

ethyl 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (PubChem CID 2778817) has the molecular formula C15H20O3S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is ethyl 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
PubChem CID2778817
Molecular FormulaC15H20O3S2
Molecular Weight312.46 g/mol
Exact Mass312.09
IUPAC Nameethyl 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SCC)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C15H20O3S2/c1-5-18-13(17)12-9-7-15(3,4)8-10(16)11(9)14(20-12)19-6-2/h5-8H2,1-4H3
InChIKeyJDZHCMKRPNLTTD-UHFFFAOYSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (CID 2778817) is ethyl 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(SCC)c2c1CC(C)(C)CC2=O.
What is the InChIKey of ethyl 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The InChIKey is JDZHCMKRPNLTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S2/c1-5-18-13(17)12-9-7-15(3,4)8-10(16)11(9)14(20-12)19-6-2/h5-8H2,1-4H3.
What are the key properties of ethyl 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
ethyl 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate has a molecular weight of 312.46 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2778817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).