methyl 1,4,2-benzodithiazine-8-carboxylate

C9H7NO2S2 — CID 10489389

IUPACmethyl 1,4,2-benzodithiazine-8-carboxylate
SMILESCOC(=O)c1cccc2c1SN=CS2
InChIInChI=1S/C9H7NO2S2/c1-12-9(11)6-3-2-4-7-8(6)14-10-5-13-7/h2-5H,1H3
InChIKeyUDXMBHLOQYEJOR-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.61
Rot. Bonds1

About methyl 1,4,2-benzodithiazine-8-carboxylate

methyl 1,4,2-benzodithiazine-8-carboxylate (PubChem CID 10489389) has the molecular formula C9H7NO2S2 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 1,4,2-benzodithiazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 1,4,2-benzodithiazine-8-carboxylate
PubChem CID10489389
Molecular FormulaC9H7NO2S2
Molecular Weight225.29 g/mol
Exact Mass224.99
IUPAC Namemethyl 1,4,2-benzodithiazine-8-carboxylate
SMILESCOC(=O)c1cccc2c1SN=CS2
InChIInChI=1S/C9H7NO2S2/c1-12-9(11)6-3-2-4-7-8(6)14-10-5-13-7/h2-5H,1H3
InChIKeyUDXMBHLOQYEJOR-UHFFFAOYSA-N
XLogP2.61
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
dimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate
CID 169083583
methyl 2-methylpyridine-3-carboxylate
CID 7015327
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
methyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate
CID 11023628
methyl 3,3-dimethyl-2-oxo-4H-1,4-benzothiazine-5-carboxylate
CID 115095853
ethane;methane;methyl 2-methylbenzoate
CID 168902289
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345
dimethyl 3-trimethylsilylbenzene-1,2-dicarboxylate
CID 24938477

Frequently Asked Questions

What is the IUPAC name of methyl 1,4,2-benzodithiazine-8-carboxylate?
The IUPAC name of methyl 1,4,2-benzodithiazine-8-carboxylate (CID 10489389) is methyl 1,4,2-benzodithiazine-8-carboxylate.
What is the SMILES notation for methyl 1,4,2-benzodithiazine-8-carboxylate?
The canonical SMILES for methyl 1,4,2-benzodithiazine-8-carboxylate is COC(=O)c1cccc2c1SN=CS2.
What is the InChIKey of methyl 1,4,2-benzodithiazine-8-carboxylate?
The InChIKey is UDXMBHLOQYEJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S2/c1-12-9(11)6-3-2-4-7-8(6)14-10-5-13-7/h2-5H,1H3.
What are the key properties of methyl 1,4,2-benzodithiazine-8-carboxylate?
methyl 1,4,2-benzodithiazine-8-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4,2-benzodithiazine-8-carboxylate is sourced from PubChem (CID 10489389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).