2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride

C9H9Cl2NS — CID 72942601

IUPAC2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride
SMILESC[n+]1c(CCl)sc2ccccc21.[Cl-]
InChIInChI=1S/C9H9ClNS.ClH/c1-11-7-4-2-3-5-8(7)12-9(11)6-10;/h2-5H,6H2,1H3;1H/q+1;/p-1
InChIKeySUPHRDVXDIYSIP-UHFFFAOYSA-M
MW234.15 g/mol
LogP-0.53
Rot. Bonds1

About 2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride

2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride (PubChem CID 72942601) has the molecular formula C9H9Cl2NS and a molecular weight of 234.15 g/mol. Its IUPAC name is 2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride.

Molecular Properties

Compound Name2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride
PubChem CID72942601
Molecular FormulaC9H9Cl2NS
Molecular Weight234.15 g/mol
Exact Mass232.98
IUPAC Name2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride
SMILESC[n+]1c(CCl)sc2ccccc21.[Cl-]
InChIInChI=1S/C9H9ClNS.ClH/c1-11-7-4-2-3-5-8(7)12-9(11)6-10;/h2-5H,6H2,1H3;1H/q+1;/p-1
InChIKeySUPHRDVXDIYSIP-UHFFFAOYSA-M
XLogP-0.53
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.15
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride?
The IUPAC name of 2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride (CID 72942601) is 2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride.
What is the SMILES notation for 2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride?
The canonical SMILES for 2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride is C[n+]1c(CCl)sc2ccccc21.[Cl-].
What is the InChIKey of 2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride?
The InChIKey is SUPHRDVXDIYSIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9ClNS.ClH/c1-11-7-4-2-3-5-8(7)12-9(11)6-10;/h2-5H,6H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride?
2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride has a molecular weight of 234.15 g/mol, XLogP of -0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride is sourced from PubChem (CID 72942601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).