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

C14H18O5S2 — CID 2778794

IUPACethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(S(C)(=O)=O)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C14H18O5S2/c1-5-19-12(16)11-8-6-14(2,3)7-9(15)10(8)13(20-11)21(4,17)18/h5-7H2,1-4H3
InChIKeyVWTILAZGQNBROA-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.48
Rot. Bonds3

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

ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (PubChem CID 2778794) has the molecular formula C14H18O5S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
PubChem CID2778794
Molecular FormulaC14H18O5S2
Molecular Weight330.43 g/mol
Exact Mass330.06
IUPAC Nameethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(S(C)(=O)=O)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C14H18O5S2/c1-5-19-12(16)11-8-6-14(2,3)7-9(15)10(8)13(20-11)21(4,17)18/h5-7H2,1-4H3
InChIKeyVWTILAZGQNBROA-UHFFFAOYSA-N
XLogP2.48
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (CID 2778794) is ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(S(C)(=O)=O)c2c1CC(C)(C)CC2=O.
What is the InChIKey of ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The InChIKey is VWTILAZGQNBROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S2/c1-5-19-12(16)11-8-6-14(2,3)7-9(15)10(8)13(20-11)21(4,17)18/h5-7H2,1-4H3.
What are the key properties of ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2778794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).