methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate

C13H14O4S — CID 19354724

IUPACmethyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1C)C=CC(C)S2(=O)=O
InChIInChI=1S/C13H14O4S/c1-8-6-10-5-4-9(2)18(15,16)12(10)7-11(8)13(14)17-3/h4-7,9H,1-3H3
InChIKeyRKRVOAKBXLXCRU-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.97
Rot. Bonds1

About methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate

methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate (PubChem CID 19354724) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate
PubChem CID19354724
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Namemethyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1C)C=CC(C)S2(=O)=O
InChIInChI=1S/C13H14O4S/c1-8-6-10-5-4-9(2)18(15,16)12(10)7-11(8)13(14)17-3/h4-7,9H,1-3H3
InChIKeyRKRVOAKBXLXCRU-UHFFFAOYSA-N
XLogP1.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxamide;methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate
CID 160741449
2,6-dimethyl-N-methylidene-1,1-dioxo-2H-thiochromene-7-carboxamide
CID 174392074
N-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate
CID 161344713
methyl 5-methyl-1,1-dioxo-2,3-dihydro-1,3-benzothiazole-6-carboxylate
CID 19354789
methyl 3,6-dimethyl-1,1-dioxo-2,4-dihydro-1λ6,3-benzothiazine-7-carboxylate
CID 19354941
methyl 5-bromo-4-hydroxy-2-methylbenzoate
CID 131384435
methyl 4,6-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-7-carboxylate
CID 19354835
methyl 6-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate
CID 19355146
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 6'-methylspiro[azetidine-3,2'-chromene]-7'-carboxylate
CID 169103676
methyl 5-cyano-4-hydroxy-2-methylbenzoate
CID 130779459
methyl 5-acetyl-4-hydroxy-2-methylbenzoate
CID 13227613

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate?
The IUPAC name of methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate (CID 19354724) is methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate.
What is the SMILES notation for methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate?
The canonical SMILES for methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate is COC(=O)c1cc2c(cc1C)C=CC(C)S2(=O)=O.
What is the InChIKey of methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate?
The InChIKey is RKRVOAKBXLXCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-8-6-10-5-4-9(2)18(15,16)12(10)7-11(8)13(14)17-3/h4-7,9H,1-3H3.
What are the key properties of methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate?
methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate has a molecular weight of 266.32 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate is sourced from PubChem (CID 19354724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).