methyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate

C11H10O5S — CID 19354747

IUPACmethyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)CCC2=O
InChIInChI=1S/C11H10O5S/c1-16-11(13)7-2-3-8-9(12)4-5-17(14,15)10(8)6-7/h2-3,6H,4-5H2,1H3
InChIKeyRVYQWKHDOAVHCM-UHFFFAOYSA-N
MW254.26 g/mol
LogP0.83
Rot. Bonds1

About methyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate

methyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate (PubChem CID 19354747) has the molecular formula C11H10O5S and a molecular weight of 254.26 g/mol. Its IUPAC name is methyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate
PubChem CID19354747
Molecular FormulaC11H10O5S
Molecular Weight254.26 g/mol
Exact Mass254.02
IUPAC Namemethyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)CCC2=O
InChIInChI=1S/C11H10O5S/c1-16-11(13)7-2-3-8-9(12)4-5-17(14,15)10(8)6-7/h2-3,6H,4-5H2,1H3
InChIKeyRVYQWKHDOAVHCM-UHFFFAOYSA-N
XLogP0.83
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate
CID 70322772
methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654
methyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
CID 5062203
1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane
CID 90931933
methyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate
CID 20824507
methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711
methyl 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate
CID 13013925
methyl 3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylate
CID 24693634
methyl 3-chloro-1,1-dioxo-1,2-benzothiazole-6-carboxylate
CID 24699195
N-(diaminomethylidene)-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 161031243
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
methyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 102085766

Frequently Asked Questions

What is the IUPAC name of methyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate?
The IUPAC name of methyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate (CID 19354747) is methyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate.
What is the SMILES notation for methyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate?
The canonical SMILES for methyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate is COC(=O)c1ccc2c(c1)S(=O)(=O)CCC2=O.
What is the InChIKey of methyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate?
The InChIKey is RVYQWKHDOAVHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5S/c1-16-11(13)7-2-3-8-9(12)4-5-17(14,15)10(8)6-7/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate?
methyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate has a molecular weight of 254.26 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate is sourced from PubChem (CID 19354747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).