3-(cyclobutylmethyl)-2-methyl-1,3-thiazol-3-ium

C9H14NS+ — CID 69320804

IUPAC3-(cyclobutylmethyl)-2-methyl-1,3-thiazol-3-ium
SMILESCc1scc[n+]1CC1CCC1
InChIInChI=1S/C9H14NS/c1-8-10(5-6-11-8)7-9-3-2-4-9/h5-6,9H,2-4,7H2,1H3/q+1
InChIKeyVKPYDIWGAMTPMH-UHFFFAOYSA-N
MW168.29 g/mol
LogP2.14
Rot. Bonds2

About 3-(cyclobutylmethyl)-2-methyl-1,3-thiazol-3-ium

3-(cyclobutylmethyl)-2-methyl-1,3-thiazol-3-ium (PubChem CID 69320804) has the molecular formula C9H14NS+ and a molecular weight of 168.29 g/mol. Its IUPAC name is 3-(cyclobutylmethyl)-2-methyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-(cyclobutylmethyl)-2-methyl-1,3-thiazol-3-ium
PubChem CID69320804
Molecular FormulaC9H14NS+
Molecular Weight168.29 g/mol
Exact Mass168.08
IUPAC Name3-(cyclobutylmethyl)-2-methyl-1,3-thiazol-3-ium
SMILESCc1scc[n+]1CC1CCC1
InChIInChI=1S/C9H14NS/c1-8-10(5-6-11-8)7-9-3-2-4-9/h5-6,9H,2-4,7H2,1H3/q+1
InChIKeyVKPYDIWGAMTPMH-UHFFFAOYSA-N
XLogP2.14
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.29
LogP ≤ 52.14
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-(cyclobutylmethyl)-2-methyl-1,3-thiazol-3-ium?
The IUPAC name of 3-(cyclobutylmethyl)-2-methyl-1,3-thiazol-3-ium (CID 69320804) is 3-(cyclobutylmethyl)-2-methyl-1,3-thiazol-3-ium.
What is the SMILES notation for 3-(cyclobutylmethyl)-2-methyl-1,3-thiazol-3-ium?
The canonical SMILES for 3-(cyclobutylmethyl)-2-methyl-1,3-thiazol-3-ium is Cc1scc[n+]1CC1CCC1.
What is the InChIKey of 3-(cyclobutylmethyl)-2-methyl-1,3-thiazol-3-ium?
The InChIKey is VKPYDIWGAMTPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14NS/c1-8-10(5-6-11-8)7-9-3-2-4-9/h5-6,9H,2-4,7H2,1H3/q+1.
What are the key properties of 3-(cyclobutylmethyl)-2-methyl-1,3-thiazol-3-ium?
3-(cyclobutylmethyl)-2-methyl-1,3-thiazol-3-ium has a molecular weight of 168.29 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethyl)-2-methyl-1,3-thiazol-3-ium is sourced from PubChem (CID 69320804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).