3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium chloride

C12H14ClNS — CID 11770549

IUPAC3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium chloride
SMILESCc1sc[n+](Cc2ccccc2)c1C.[Cl-]
InChIInChI=1S/C12H14NS.ClH/c1-10-11(2)14-9-13(10)8-12-6-4-3-5-7-12;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1
InChIKeyCRFZELMKMOWRHR-UHFFFAOYSA-M
MW239.77 g/mol
LogP-0.30
Rot. Bonds2

About 3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium chloride

3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium chloride (PubChem CID 11770549) has the molecular formula C12H14ClNS and a molecular weight of 239.77 g/mol. Its IUPAC name is 3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium chloride.

Molecular Properties

Compound Name3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium chloride
PubChem CID11770549
Molecular FormulaC12H14ClNS
Molecular Weight239.77 g/mol
Exact Mass239.05
IUPAC Name3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium chloride
SMILESCc1sc[n+](Cc2ccccc2)c1C.[Cl-]
InChIInChI=1S/C12H14NS.ClH/c1-10-11(2)14-9-13(10)8-12-6-4-3-5-7-12;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1
InChIKeyCRFZELMKMOWRHR-UHFFFAOYSA-M
XLogP-0.30
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium chloride?
The IUPAC name of 3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium chloride (CID 11770549) is 3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium chloride.
What is the SMILES notation for 3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium chloride?
The canonical SMILES for 3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium chloride is Cc1sc[n+](Cc2ccccc2)c1C.[Cl-].
What is the InChIKey of 3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium chloride?
The InChIKey is CRFZELMKMOWRHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14NS.ClH/c1-10-11(2)14-9-13(10)8-12-6-4-3-5-7-12;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium chloride?
3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium chloride has a molecular weight of 239.77 g/mol, XLogP of -0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium chloride is sourced from PubChem (CID 11770549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).