[(1S)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethyl] cyclohexanecarboxylate

C19H24NO2S+ — CID 146169123

IUPAC[(1S)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethyl] cyclohexanecarboxylate
SMILESCc1csc[n+]1C[C@@H](OC(=O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C19H24NO2S/c1-15-13-23-14-20(15)12-18(16-8-4-2-5-9-16)22-19(21)17-10-6-3-7-11-17/h2,4-5,8-9,13-14,17-18H,3,6-7,10-12H2,1H3/q+1/t18-/m1/s1
InChIKeyOUIJBISHNFDQMC-GOSISDBHSA-N
MW330.47 g/mol
LogP4.21
Rot. Bonds5

About [(1S)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethyl] cyclohexanecarboxylate

[(1S)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethyl] cyclohexanecarboxylate (PubChem CID 146169123) has the molecular formula C19H24NO2S+ and a molecular weight of 330.47 g/mol. Its IUPAC name is [(1S)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(1S)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethyl] cyclohexanecarboxylate
PubChem CID146169123
Molecular FormulaC19H24NO2S+
Molecular Weight330.47 g/mol
Exact Mass330.15
IUPAC Name[(1S)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethyl] cyclohexanecarboxylate
SMILESCc1csc[n+]1C[C@@H](OC(=O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C19H24NO2S/c1-15-13-23-14-20(15)12-18(16-8-4-2-5-9-16)22-19(21)17-10-6-3-7-11-17/h2,4-5,8-9,13-14,17-18H,3,6-7,10-12H2,1H3/q+1/t18-/m1/s1
InChIKeyOUIJBISHNFDQMC-GOSISDBHSA-N
XLogP4.21
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(1S)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethyl] cyclohexanecarboxylate?
The IUPAC name of [(1S)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethyl] cyclohexanecarboxylate (CID 146169123) is [(1S)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethyl] cyclohexanecarboxylate.
What is the SMILES notation for [(1S)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethyl] cyclohexanecarboxylate?
The canonical SMILES for [(1S)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethyl] cyclohexanecarboxylate is Cc1csc[n+]1C[C@@H](OC(=O)C1CCCCC1)c1ccccc1.
What is the InChIKey of [(1S)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethyl] cyclohexanecarboxylate?
The InChIKey is OUIJBISHNFDQMC-GOSISDBHSA-N. The full InChI is InChI=1S/C19H24NO2S/c1-15-13-23-14-20(15)12-18(16-8-4-2-5-9-16)22-19(21)17-10-6-3-7-11-17/h2,4-5,8-9,13-14,17-18H,3,6-7,10-12H2,1H3/q+1/t18-/m1/s1.
What are the key properties of [(1S)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethyl] cyclohexanecarboxylate?
[(1S)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethyl] cyclohexanecarboxylate has a molecular weight of 330.47 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethyl] cyclohexanecarboxylate is sourced from PubChem (CID 146169123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).