4,5-dimethyl-3-[(1S)-1-phenylethyl]-1,3-thiazol-3-ium

C13H16NS+ — CID 134860683

IUPAC4,5-dimethyl-3-[(1S)-1-phenylethyl]-1,3-thiazol-3-ium
SMILESCc1sc[n+]([C@@H](C)c2ccccc2)c1C
InChIInChI=1S/C13H16NS/c1-10-12(3)15-9-14(10)11(2)13-7-5-4-6-8-13/h4-9,11H,1-3H3/q+1/t11-/m0/s1
InChIKeyLASSCVIARMCSPE-NSHDSACASA-N
MW218.34 g/mol
LogP3.26
Rot. Bonds2

About 4,5-dimethyl-3-[(1S)-1-phenylethyl]-1,3-thiazol-3-ium

4,5-dimethyl-3-[(1S)-1-phenylethyl]-1,3-thiazol-3-ium (PubChem CID 134860683) has the molecular formula C13H16NS+ and a molecular weight of 218.34 g/mol. Its IUPAC name is 4,5-dimethyl-3-[(1S)-1-phenylethyl]-1,3-thiazol-3-ium.

Molecular Properties

Compound Name4,5-dimethyl-3-[(1S)-1-phenylethyl]-1,3-thiazol-3-ium
PubChem CID134860683
Molecular FormulaC13H16NS+
Molecular Weight218.34 g/mol
Exact Mass218.10
IUPAC Name4,5-dimethyl-3-[(1S)-1-phenylethyl]-1,3-thiazol-3-ium
SMILESCc1sc[n+]([C@@H](C)c2ccccc2)c1C
InChIInChI=1S/C13H16NS/c1-10-12(3)15-9-14(10)11(2)13-7-5-4-6-8-13/h4-9,11H,1-3H3/q+1/t11-/m0/s1
InChIKeyLASSCVIARMCSPE-NSHDSACASA-N
XLogP3.26
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.26
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 4,5-dimethyl-3-[(1S)-1-phenylethyl]-1,3-thiazol-3-ium?
The IUPAC name of 4,5-dimethyl-3-[(1S)-1-phenylethyl]-1,3-thiazol-3-ium (CID 134860683) is 4,5-dimethyl-3-[(1S)-1-phenylethyl]-1,3-thiazol-3-ium.
What is the SMILES notation for 4,5-dimethyl-3-[(1S)-1-phenylethyl]-1,3-thiazol-3-ium?
The canonical SMILES for 4,5-dimethyl-3-[(1S)-1-phenylethyl]-1,3-thiazol-3-ium is Cc1sc[n+]([C@@H](C)c2ccccc2)c1C.
What is the InChIKey of 4,5-dimethyl-3-[(1S)-1-phenylethyl]-1,3-thiazol-3-ium?
The InChIKey is LASSCVIARMCSPE-NSHDSACASA-N. The full InChI is InChI=1S/C13H16NS/c1-10-12(3)15-9-14(10)11(2)13-7-5-4-6-8-13/h4-9,11H,1-3H3/q+1/t11-/m0/s1.
What are the key properties of 4,5-dimethyl-3-[(1S)-1-phenylethyl]-1,3-thiazol-3-ium?
4,5-dimethyl-3-[(1S)-1-phenylethyl]-1,3-thiazol-3-ium has a molecular weight of 218.34 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-[(1S)-1-phenylethyl]-1,3-thiazol-3-ium is sourced from PubChem (CID 134860683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).