3-methyl-1,4,2-benzodithiazine

C8H7NS2 — CID 13230871

IUPAC3-methyl-1,4,2-benzodithiazine
SMILESCC1=NSc2ccccc2S1
InChIInChI=1S/C8H7NS2/c1-6-9-11-8-5-3-2-4-7(8)10-6/h2-5H,1H3
InChIKeyZZENUVSNJDBDGY-UHFFFAOYSA-N
MW181.28 g/mol
LogP3.22
Rot. Bonds

About 3-methyl-1,4,2-benzodithiazine

3-methyl-1,4,2-benzodithiazine (PubChem CID 13230871) has the molecular formula C8H7NS2 and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-methyl-1,4,2-benzodithiazine.

Molecular Properties

Compound Name3-methyl-1,4,2-benzodithiazine
PubChem CID13230871
Molecular FormulaC8H7NS2
Molecular Weight181.28 g/mol
Exact Mass181.00
IUPAC Name3-methyl-1,4,2-benzodithiazine
SMILESCC1=NSc2ccccc2S1
InChIInChI=1S/C8H7NS2/c1-6-9-11-8-5-3-2-4-7(8)10-6/h2-5H,1H3
InChIKeyZZENUVSNJDBDGY-UHFFFAOYSA-N
XLogP3.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 160621349
CID 160621349
hexafluoroantimony(1-);thianthrene
CID 175165503
2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole
CID 102260692
7-methyl-1,4,2-benzodithiazin-3-amine
CID 142252397
benzo[b]thianthrene
CID 19906774
1H-pyrrole;thianthrene
CID 175267663
dihydroxy(oxo)phosphanium;7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 175079585
triethoxy(thianthren-2-yl)silane
CID 71116676
1,2-xylene;zirconium
CID 174354618
3-(4-methylphenyl)-1,4-benzodithiine
CID 11459536
6-chloro-3-methylbenzo[b][1,4]benzothiazepine
CID 70320004
2-(1,3-dithiol-2-ylidene)-1,3-benzodithiole
CID 11021453

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4,2-benzodithiazine?
The IUPAC name of 3-methyl-1,4,2-benzodithiazine (CID 13230871) is 3-methyl-1,4,2-benzodithiazine.
What is the SMILES notation for 3-methyl-1,4,2-benzodithiazine?
The canonical SMILES for 3-methyl-1,4,2-benzodithiazine is CC1=NSc2ccccc2S1.
What is the InChIKey of 3-methyl-1,4,2-benzodithiazine?
The InChIKey is ZZENUVSNJDBDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS2/c1-6-9-11-8-5-3-2-4-7(8)10-6/h2-5H,1H3.
What are the key properties of 3-methyl-1,4,2-benzodithiazine?
3-methyl-1,4,2-benzodithiazine has a molecular weight of 181.28 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4,2-benzodithiazine is sourced from PubChem (CID 13230871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).