3-hexyl-2-methyl-1,3-thiazol-3-ium

C10H18NS+ — CID 151852754

IUPAC3-hexyl-2-methyl-1,3-thiazol-3-ium
SMILESCCCCCC[n+]1ccsc1C
InChIInChI=1S/C10H18NS/c1-3-4-5-6-7-11-8-9-12-10(11)2/h8-9H,3-7H2,1-2H3/q+1
InChIKeySJAYROSBUNYZLK-UHFFFAOYSA-N
MW184.33 g/mol
LogP2.92
Rot. Bonds5

About 3-hexyl-2-methyl-1,3-thiazol-3-ium

3-hexyl-2-methyl-1,3-thiazol-3-ium (PubChem CID 151852754) has the molecular formula C10H18NS+ and a molecular weight of 184.33 g/mol. Its IUPAC name is 3-hexyl-2-methyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-hexyl-2-methyl-1,3-thiazol-3-ium
PubChem CID151852754
Molecular FormulaC10H18NS+
Molecular Weight184.33 g/mol
Exact Mass184.12
IUPAC Name3-hexyl-2-methyl-1,3-thiazol-3-ium
SMILESCCCCCC[n+]1ccsc1C
InChIInChI=1S/C10H18NS/c1-3-4-5-6-7-11-8-9-12-10(11)2/h8-9H,3-7H2,1-2H3/q+1
InChIKeySJAYROSBUNYZLK-UHFFFAOYSA-N
XLogP2.92
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-heptyl-2-methyl-1,3-thiazol-3-ium
CID 87997438
2-methyl-3-[3-(2-methyl-1,3-thiazol-3-ium-3-yl)propyl]-1,3-thiazol-3-ium
CID 21043328
2-methyl-3-octyl-1,3-oxazol-3-ium
CID 151190612
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide
CID 13366446
bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide
CID 67713981
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512
1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515
2,3-dimethyl-1-octylpyridin-1-ium bromide
CID 46210877
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2-methyl-1,3-thiazol-3-ium?
The IUPAC name of 3-hexyl-2-methyl-1,3-thiazol-3-ium (CID 151852754) is 3-hexyl-2-methyl-1,3-thiazol-3-ium.
What is the SMILES notation for 3-hexyl-2-methyl-1,3-thiazol-3-ium?
The canonical SMILES for 3-hexyl-2-methyl-1,3-thiazol-3-ium is CCCCCC[n+]1ccsc1C.
What is the InChIKey of 3-hexyl-2-methyl-1,3-thiazol-3-ium?
The InChIKey is SJAYROSBUNYZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NS/c1-3-4-5-6-7-11-8-9-12-10(11)2/h8-9H,3-7H2,1-2H3/q+1.
What are the key properties of 3-hexyl-2-methyl-1,3-thiazol-3-ium?
3-hexyl-2-methyl-1,3-thiazol-3-ium has a molecular weight of 184.33 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2-methyl-1,3-thiazol-3-ium is sourced from PubChem (CID 151852754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).