3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide

C11H14INS — CID 6453914

IUPAC3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide
SMILESCC(C)C[n+]1csc2ccccc21.[I-]
InChIInChI=1S/C11H14NS.HI/c1-9(2)7-12-8-13-11-6-4-3-5-10(11)12;/h3-6,8-9H,7H2,1-2H3;1H/q+1;/p-1
InChIKeyZHSORAHGHZOKDH-UHFFFAOYSA-M
MW319.21 g/mol
LogP-0.15
Rot. Bonds2

About 3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide

3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide (PubChem CID 6453914) has the molecular formula C11H14INS and a molecular weight of 319.21 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide
PubChem CID6453914
Molecular FormulaC11H14INS
Molecular Weight319.21 g/mol
Exact Mass318.99
IUPAC Name3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide
SMILESCC(C)C[n+]1csc2ccccc21.[I-]
InChIInChI=1S/C11H14NS.HI/c1-9(2)7-12-8-13-11-6-4-3-5-10(11)12;/h3-6,8-9H,7H2,1-2H3;1H/q+1;/p-1
InChIKeyZHSORAHGHZOKDH-UHFFFAOYSA-M
XLogP-0.15
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 5-0.15
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 3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide (CID 6453914) is 3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide is CC(C)C[n+]1csc2ccccc21.[I-].
What is the InChIKey of 3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide?
The InChIKey is ZHSORAHGHZOKDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14NS.HI/c1-9(2)7-12-8-13-11-6-4-3-5-10(11)12;/h3-6,8-9H,7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide?
3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide has a molecular weight of 319.21 g/mol, XLogP of -0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 6453914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).