4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium

C12H14NS+ — CID 134098174

IUPAC4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium
SMILESCc1csc[n+]1CCc1ccccc1
InChIInChI=1S/C12H14NS/c1-11-9-14-10-13(11)8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3/q+1
InChIKeyMQVBRYJPJYVFNU-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.59
Rot. Bonds3

About 4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium

4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium (PubChem CID 134098174) has the molecular formula C12H14NS+ and a molecular weight of 204.32 g/mol. Its IUPAC name is 4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium.

Molecular Properties

Compound Name4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium
PubChem CID134098174
Molecular FormulaC12H14NS+
Molecular Weight204.32 g/mol
Exact Mass204.08
IUPAC Name4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium
SMILESCc1csc[n+]1CCc1ccccc1
InChIInChI=1S/C12H14NS/c1-11-9-14-10-13(11)8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3/q+1
InChIKeyMQVBRYJPJYVFNU-UHFFFAOYSA-N
XLogP2.59
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.59
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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Related Compounds

4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium bromide
CID 134098173
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium?
The IUPAC name of 4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium (CID 134098174) is 4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium.
What is the SMILES notation for 4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium?
The canonical SMILES for 4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium is Cc1csc[n+]1CCc1ccccc1.
What is the InChIKey of 4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium?
The InChIKey is MQVBRYJPJYVFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NS/c1-11-9-14-10-13(11)8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3/q+1.
What are the key properties of 4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium?
4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium has a molecular weight of 204.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium is sourced from PubChem (CID 134098174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).