methyl 6-ethyl-1,1,3-trioxo-1λ6,4-benzodithiine-7-carboxylate

C12H12O5S2 — CID 19354741

IUPACmethyl 6-ethyl-1,1,3-trioxo-1λ6,4-benzodithiine-7-carboxylate
SMILESCCc1cc2c(cc1C(=O)OC)S(=O)(=O)CC(=O)S2
InChIInChI=1S/C12H12O5S2/c1-3-7-4-9-10(5-8(7)12(14)17-2)19(15,16)6-11(13)18-9/h4-5H,3,6H2,1-2H3
InChIKeyJIBWXZKOYOAKAE-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.44
Rot. Bonds2

About methyl 6-ethyl-1,1,3-trioxo-1λ6,4-benzodithiine-7-carboxylate

methyl 6-ethyl-1,1,3-trioxo-1λ6,4-benzodithiine-7-carboxylate (PubChem CID 19354741) has the molecular formula C12H12O5S2 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 6-ethyl-1,1,3-trioxo-1λ6,4-benzodithiine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-ethyl-1,1,3-trioxo-1λ6,4-benzodithiine-7-carboxylate
PubChem CID19354741
Molecular FormulaC12H12O5S2
Molecular Weight300.36 g/mol
Exact Mass300.01
IUPAC Namemethyl 6-ethyl-1,1,3-trioxo-1λ6,4-benzodithiine-7-carboxylate
SMILESCCc1cc2c(cc1C(=O)OC)S(=O)(=O)CC(=O)S2
InChIInChI=1S/C12H12O5S2/c1-3-7-4-9-10(5-8(7)12(14)17-2)19(15,16)6-11(13)18-9/h4-5H,3,6H2,1-2H3
InChIKeyJIBWXZKOYOAKAE-UHFFFAOYSA-N
XLogP1.44
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 6-ethyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate
CID 19354987
methyl 6-ethyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate
CID 140990900
methyl 2-ethyl-5-methoxybenzoate
CID 89096132
methyl 4-ethyl-1,1,3-trioxo-1λ6,4-benzothiazine-6-carboxylate
CID 67635979
methyl 5-chloro-4-cyano-2-ethylbenzoate
CID 134613450
methyl 2-ethyl-5-methylsulfanylbenzoate
CID 91880894
(4-ethyl-3-methoxycarbonylphenyl)-oxoazanium
CID 170760992
methyl 6-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate
CID 19355146
methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate
CID 18937189
methyl 2-ethyl-4-(4-methylcyclohexyl)-5-methylsulfonylbenzoate
CID 18937281
methyl 5-methyl-1,1-dioxo-2,3-dihydro-1,3-benzothiazole-6-carboxylate
CID 19354789
2-ethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carboxylic acid
CID 70034179

Frequently Asked Questions

What is the IUPAC name of methyl 6-ethyl-1,1,3-trioxo-1λ6,4-benzodithiine-7-carboxylate?
The IUPAC name of methyl 6-ethyl-1,1,3-trioxo-1λ6,4-benzodithiine-7-carboxylate (CID 19354741) is methyl 6-ethyl-1,1,3-trioxo-1λ6,4-benzodithiine-7-carboxylate.
What is the SMILES notation for methyl 6-ethyl-1,1,3-trioxo-1λ6,4-benzodithiine-7-carboxylate?
The canonical SMILES for methyl 6-ethyl-1,1,3-trioxo-1λ6,4-benzodithiine-7-carboxylate is CCc1cc2c(cc1C(=O)OC)S(=O)(=O)CC(=O)S2.
What is the InChIKey of methyl 6-ethyl-1,1,3-trioxo-1λ6,4-benzodithiine-7-carboxylate?
The InChIKey is JIBWXZKOYOAKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5S2/c1-3-7-4-9-10(5-8(7)12(14)17-2)19(15,16)6-11(13)18-9/h4-5H,3,6H2,1-2H3.
What are the key properties of methyl 6-ethyl-1,1,3-trioxo-1λ6,4-benzodithiine-7-carboxylate?
methyl 6-ethyl-1,1,3-trioxo-1λ6,4-benzodithiine-7-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethyl-1,1,3-trioxo-1λ6,4-benzodithiine-7-carboxylate is sourced from PubChem (CID 19354741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).