iodanium 3-methyl-1,3-benzothiazol-3-ium

C8H10INS+2 — CID 172825458

IUPACiodanium 3-methyl-1,3-benzothiazol-3-ium
SMILESC[n+]1csc2ccccc21.[IH2+]
InChIInChI=1S/C8H8NS.H2I/c1-9-6-10-8-5-3-2-4-7(8)9;/h2-6H,1H3;1H2/q2*+1
InChIKeyXACZFLMZCXZBGM-UHFFFAOYSA-N
MW279.15 g/mol
LogP-1.81
Rot. Bonds

About iodanium 3-methyl-1,3-benzothiazol-3-ium

iodanium 3-methyl-1,3-benzothiazol-3-ium (PubChem CID 172825458) has the molecular formula C8H10INS+2 and a molecular weight of 279.15 g/mol. Its IUPAC name is iodanium 3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Nameiodanium 3-methyl-1,3-benzothiazol-3-ium
PubChem CID172825458
Molecular FormulaC8H10INS+2
Molecular Weight279.15 g/mol
Exact Mass278.96
IUPAC Nameiodanium 3-methyl-1,3-benzothiazol-3-ium
SMILESC[n+]1csc2ccccc21.[IH2+]
InChIInChI=1S/C8H8NS.H2I/c1-9-6-10-8-5-3-2-4-7(8)9;/h2-6H,1H3;1H2/q2*+1
InChIKeyXACZFLMZCXZBGM-UHFFFAOYSA-N
XLogP-1.81
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.15
LogP ≤ 5-1.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate
CID 14360332
3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-3-ium
CID 177422665
bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate
CID 139150493
3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide
CID 6453914
3-(2-bromoethyl)-1,3-benzothiazol-3-ium
CID 10406821
3-nonyl-1,3-benzothiazol-3-ium
CID 72734630
3-heptyl-1,3-benzothiazol-3-ium iodide
CID 67728980
3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride
CID 51056952
2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide
CID 126959882
2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride
CID 72942601
1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;methane;3-methyl-1,3-benzothiazol-3-ium;1-methylpyridin-1-ium;1-methyl-3H-pyrrol-1-ium;1-methylquinolin-1-ium
CID 158483514
1,3-benzothiazol-3-ium-3-yl 4-methylbenzenesulfonate
CID 87701684

Frequently Asked Questions

What is the IUPAC name of iodanium 3-methyl-1,3-benzothiazol-3-ium?
The IUPAC name of iodanium 3-methyl-1,3-benzothiazol-3-ium (CID 172825458) is iodanium 3-methyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for iodanium 3-methyl-1,3-benzothiazol-3-ium?
The canonical SMILES for iodanium 3-methyl-1,3-benzothiazol-3-ium is C[n+]1csc2ccccc21.[IH2+].
What is the InChIKey of iodanium 3-methyl-1,3-benzothiazol-3-ium?
The InChIKey is XACZFLMZCXZBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8NS.H2I/c1-9-6-10-8-5-3-2-4-7(8)9;/h2-6H,1H3;1H2/q2*+1.
What are the key properties of iodanium 3-methyl-1,3-benzothiazol-3-ium?
iodanium 3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 279.15 g/mol, XLogP of -1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iodanium 3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 172825458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).