methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate

C10H10O5S — CID 19354750

IUPACmethyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)C(C)O2
InChIInChI=1S/C10H10O5S/c1-6-15-8-4-3-7(10(11)14-2)5-9(8)16(6,12)13/h3-6H,1-2H3
InChIKeyQVKAMGMPSMHIMS-UHFFFAOYSA-N
MW242.25 g/mol
LogP0.99
Rot. Bonds1

About methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate

methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate (PubChem CID 19354750) has the molecular formula C10H10O5S and a molecular weight of 242.25 g/mol. Its IUPAC name is methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate
PubChem CID19354750
Molecular FormulaC10H10O5S
Molecular Weight242.25 g/mol
Exact Mass242.02
IUPAC Namemethyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)C(C)O2
InChIInChI=1S/C10H10O5S/c1-6-15-8-4-3-7(10(11)14-2)5-9(8)16(6,12)13/h3-6H,1-2H3
InChIKeyQVKAMGMPSMHIMS-UHFFFAOYSA-N
XLogP0.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
methyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
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methyl 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylate
CID 23332925
dimethyl 9,10-dihydroxy-9,10-dihydrophenanthrene-2,7-dicarboxylate
CID 138453798
methyl (2S,3R)-2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate
CID 131724883
methyl 2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate
CID 22481669
methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84628338
methyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate
CID 20824507
methyl 3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 19354917
methyl (3R)-3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carboxylate
CID 155905394

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate?
The IUPAC name of methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate (CID 19354750) is methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate.
What is the SMILES notation for methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate?
The canonical SMILES for methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate is COC(=O)c1ccc2c(c1)S(=O)(=O)C(C)O2.
What is the InChIKey of methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate?
The InChIKey is QVKAMGMPSMHIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5S/c1-6-15-8-4-3-7(10(11)14-2)5-9(8)16(6,12)13/h3-6H,1-2H3.
What are the key properties of methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate?
methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate has a molecular weight of 242.25 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate is sourced from PubChem (CID 19354750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).