2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide

C11H14INS — CID 13266788

IUPAC2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide
SMILESCCC[n+]1c(C)sc2ccccc21.[I-]
InChIInChI=1S/C11H14NS.HI/c1-3-8-12-9(2)13-11-7-5-4-6-10(11)12;/h4-7H,3,8H2,1-2H3;1H/q+1;/p-1
InChIKeyUGRAXKCTCJHEGH-UHFFFAOYSA-M
MW319.21 g/mol
LogP-0.09
Rot. Bonds2

About 2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide

2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide (PubChem CID 13266788) has the molecular formula C11H14INS and a molecular weight of 319.21 g/mol. Its IUPAC name is 2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide
PubChem CID13266788
Molecular FormulaC11H14INS
Molecular Weight319.21 g/mol
Exact Mass318.99
IUPAC Name2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide
SMILESCCC[n+]1c(C)sc2ccccc21.[I-]
InChIInChI=1S/C11H14NS.HI/c1-3-8-12-9(2)13-11-7-5-4-6-10(11)12;/h4-7H,3,8H2,1-2H3;1H/q+1;/p-1
InChIKeyUGRAXKCTCJHEGH-UHFFFAOYSA-M
XLogP-0.09
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 ≤ 5-0.09
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 2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide (CID 13266788) is 2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide is CCC[n+]1c(C)sc2ccccc21.[I-].
What is the InChIKey of 2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide?
The InChIKey is UGRAXKCTCJHEGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14NS.HI/c1-3-8-12-9(2)13-11-7-5-4-6-10(11)12;/h4-7H,3,8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide?
2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide has a molecular weight of 319.21 g/mol, XLogP of -0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 13266788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).