methyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate

C11H12O4S — CID 19355181

IUPACmethyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)C(C)C2
InChIInChI=1S/C11H12O4S/c1-7-5-8-3-4-9(11(12)15-2)6-10(8)16(7,13)14/h3-4,6-7H,5H2,1-2H3
InChIKeyJQADXUSLIRLWER-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.19
Rot. Bonds1

About methyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate

methyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate (PubChem CID 19355181) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is methyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
PubChem CID19355181
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Namemethyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)C(C)C2
InChIInChI=1S/C11H12O4S/c1-7-5-8-3-4-9(11(12)15-2)6-10(8)16(7,13)14/h3-4,6-7H,5H2,1-2H3
InChIKeyJQADXUSLIRLWER-UHFFFAOYSA-N
XLogP1.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate
CID 19354750
methyl (2R)-2-amino-2,3-dihydro-1H-indene-5-carboxylate
CID 98007137
N-(diaminomethylidene)-3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 158409721
methyl 2-methoxy-2,3-dihydro-1H-indole-6-carboxylate
CID 91608162
methyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate
CID 20824507
methyl 3-(methylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 59505320
methyl 3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 19354917
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
methyl 3-(methylamino)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 19354876
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-8-carboxylate
CID 115098796
methyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122466637

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate?
The IUPAC name of methyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate (CID 19355181) is methyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate.
What is the SMILES notation for methyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate?
The canonical SMILES for methyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate is COC(=O)c1ccc2c(c1)S(=O)(=O)C(C)C2.
What is the InChIKey of methyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate?
The InChIKey is JQADXUSLIRLWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-7-5-8-3-4-9(11(12)15-2)6-10(8)16(7,13)14/h3-4,6-7H,5H2,1-2H3.
What are the key properties of methyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate?
methyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate has a molecular weight of 240.28 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 19355181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).