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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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).