3-(2-iodo-6-methylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium

C12H13INS+ — CID 71294850

IUPAC3-(2-iodo-6-methylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium
SMILESCc1cccc(I)c1-[n+]1csc(C)c1C
InChIInChI=1S/C12H13INS/c1-8-5-4-6-11(13)12(8)14-7-15-10(3)9(14)2/h4-7H,1-3H3/q+1
InChIKeyZTIUAPFGAWOAKY-UHFFFAOYSA-N
MW330.21 g/mol
LogP3.55
Rot. Bonds1

About 3-(2-iodo-6-methylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium

3-(2-iodo-6-methylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium (PubChem CID 71294850) has the molecular formula C12H13INS+ and a molecular weight of 330.21 g/mol. Its IUPAC name is 3-(2-iodo-6-methylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-(2-iodo-6-methylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium
PubChem CID71294850
Molecular FormulaC12H13INS+
Molecular Weight330.21 g/mol
Exact Mass329.98
IUPAC Name3-(2-iodo-6-methylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium
SMILESCc1cccc(I)c1-[n+]1csc(C)c1C
InChIInChI=1S/C12H13INS/c1-8-5-4-6-11(13)12(8)14-7-15-10(3)9(14)2/h4-7H,1-3H3/q+1
InChIKeyZTIUAPFGAWOAKY-UHFFFAOYSA-N
XLogP3.55
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.55
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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Related Compounds

3-[2-(3,5-dibromophenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride
CID 90342758
3-[2-(3,5-dimethylphenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium
CID 90342995
3-(3,5-dimethyl-2,6-diphenylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium
CID 90343205
1-iodo-2,3-dimethylbenzene;1,2-xylene
CID 175003744
1,2,3-trimethylpyridin-1-ium;hydrobromide
CID 18985420
1,3-bis(2,6-dimethylphenyl)-2-ethyl-1,3,2-diazaphosphole-1,3-diium
CID 164584882
2-iodo-6-methylbenzenecarbothioic S-acid
CID 91881633
2-benzyl-1-iodo-3-methylbenzene
CID 91202861
2-bromo-1-(2-iodo-6-methylphenyl)-3-methylbenzene
CID 102487480
1,2,3-triiodobenzene
CID 139071365
2-(2,6-diiodophenyl)-1,3-diiodobenzene
CID 91384938
4,6-dimethyldibenzothiophene
CID 161055331

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodo-6-methylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium?
The IUPAC name of 3-(2-iodo-6-methylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium (CID 71294850) is 3-(2-iodo-6-methylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium.
What is the SMILES notation for 3-(2-iodo-6-methylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium?
The canonical SMILES for 3-(2-iodo-6-methylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium is Cc1cccc(I)c1-[n+]1csc(C)c1C.
What is the InChIKey of 3-(2-iodo-6-methylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium?
The InChIKey is ZTIUAPFGAWOAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13INS/c1-8-5-4-6-11(13)12(8)14-7-15-10(3)9(14)2/h4-7H,1-3H3/q+1.
What are the key properties of 3-(2-iodo-6-methylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium?
3-(2-iodo-6-methylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium has a molecular weight of 330.21 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodo-6-methylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium is sourced from PubChem (CID 71294850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).