methyl 3-oxobenzo[g][1]benzothiole-2-carboxylate

C14H10O3S — CID 169410093

IUPACmethyl 3-oxobenzo[g][1]benzothiole-2-carboxylate
SMILESCOC(=O)C1Sc2c(ccc3ccccc23)C1=O
InChIInChI=1S/C14H10O3S/c1-17-14(16)13-11(15)10-7-6-8-4-2-3-5-9(8)12(10)18-13/h2-7,13H,1H3
InChIKeySXJRTOAACYBGOG-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.67
Rot. Bonds1

About methyl 3-oxobenzo[g][1]benzothiole-2-carboxylate

methyl 3-oxobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 169410093) has the molecular formula C14H10O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is methyl 3-oxobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxobenzo[g][1]benzothiole-2-carboxylate
PubChem CID169410093
Molecular FormulaC14H10O3S
Molecular Weight258.30 g/mol
Exact Mass258.04
IUPAC Namemethyl 3-oxobenzo[g][1]benzothiole-2-carboxylate
SMILESCOC(=O)C1Sc2c(ccc3ccccc23)C1=O
InChIInChI=1S/C14H10O3S/c1-17-14(16)13-11(15)10-7-6-8-4-2-3-5-9(8)12(10)18-13/h2-7,13H,1H3
InChIKeySXJRTOAACYBGOG-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate
CID 134890371
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methyl (12R)-12-hydroxy-16-oxo-11,12,15,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylate
CID 70178818
methyl 3-(2,5-dioxopyrrol-1-yl)-4-methyl-2H-benzo[h]chromene-2-carboxylate
CID 169087757
methyl 3,4-dihydrophenanthrene-1-carboxylate
CID 601807
methyl 1,3-benzodithiole-2-carboxylate
CID 11020212
methyl 2-(1-bromonaphthalen-2-yl)acetate
CID 14492154
methyl 9-ethyl-11-oxobenzo[a]fluorene-10-carboxylate
CID 680481
methyl 1-oxo-3,4-dihydro-2H-phenanthrene-2-sulfonate
CID 24975192
methyl 1-methylnaphthalene-2-carboxylate
CID 13491498
2-methoxynaphthalene-1-carbonyl chloride
CID 3016662
2,3-dimethoxyphenanthrene-1,4-dione
CID 14003225

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxobenzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of methyl 3-oxobenzo[g][1]benzothiole-2-carboxylate (CID 169410093) is methyl 3-oxobenzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for methyl 3-oxobenzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for methyl 3-oxobenzo[g][1]benzothiole-2-carboxylate is COC(=O)C1Sc2c(ccc3ccccc23)C1=O.
What is the InChIKey of methyl 3-oxobenzo[g][1]benzothiole-2-carboxylate?
The InChIKey is SXJRTOAACYBGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3S/c1-17-14(16)13-11(15)10-7-6-8-4-2-3-5-9(8)12(10)18-13/h2-7,13H,1H3.
What are the key properties of methyl 3-oxobenzo[g][1]benzothiole-2-carboxylate?
methyl 3-oxobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 258.30 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 169410093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).