3-(2-phenoxyethyl)-1,3-thiazol-3-ium

C11H12NOS+ — CID 140985644

IUPAC3-(2-phenoxyethyl)-1,3-thiazol-3-ium
SMILESc1ccc(OCC[n+]2ccsc2)cc1
InChIInChI=1S/C11H12NOS/c1-2-4-11(5-3-1)13-8-6-12-7-9-14-10-12/h1-5,7,9-10H,6,8H2/q+1
InChIKeyREDNGADAVYQPRD-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.11
Rot. Bonds4

About 3-(2-phenoxyethyl)-1,3-thiazol-3-ium

3-(2-phenoxyethyl)-1,3-thiazol-3-ium (PubChem CID 140985644) has the molecular formula C11H12NOS+ and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-(2-phenoxyethyl)-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-(2-phenoxyethyl)-1,3-thiazol-3-ium
PubChem CID140985644
Molecular FormulaC11H12NOS+
Molecular Weight206.29 g/mol
Exact Mass206.06
IUPAC Name3-(2-phenoxyethyl)-1,3-thiazol-3-ium
SMILESc1ccc(OCC[n+]2ccsc2)cc1
InChIInChI=1S/C11H12NOS/c1-2-4-11(5-3-1)13-8-6-12-7-9-14-10-12/h1-5,7,9-10H,6,8H2/q+1
InChIKeyREDNGADAVYQPRD-UHFFFAOYSA-N
XLogP2.11
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(12-phenoxydodecyl)pyridin-1-ium
CID 102367182
(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen phosphate
CID 14992316
4-methyl-1-(3-phenoxypropyl)pyridin-1-ium
CID 167713524
2-phenoxyethylmercury
CID 163598363
1-oxido-4-(2-phenoxyethoxy)pyridin-1-ium
CID 122456025
1-[3-[4-(3-pyridin-1-ium-1-ylpropoxy)phenoxy]propyl]pyridin-1-ium
CID 157422962
4-(4-phenoxybutoxy)butoxybenzene
CID 22399981
2-(3-bromophenyl)-5-(2-phenoxyethyl)-3H-imidazo[4,5-c]pyridin-5-ium
CID 91196748
7-phenoxyheptan-1-ol
CID 15856264
pentoxybenzene;undecane
CID 174778179
2-[2-(4-chlorophenoxy)ethyl]isoquinolin-2-ium
CID 8828784
CID 58544227
CID 58544227

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenoxyethyl)-1,3-thiazol-3-ium?
The IUPAC name of 3-(2-phenoxyethyl)-1,3-thiazol-3-ium (CID 140985644) is 3-(2-phenoxyethyl)-1,3-thiazol-3-ium.
What is the SMILES notation for 3-(2-phenoxyethyl)-1,3-thiazol-3-ium?
The canonical SMILES for 3-(2-phenoxyethyl)-1,3-thiazol-3-ium is c1ccc(OCC[n+]2ccsc2)cc1.
What is the InChIKey of 3-(2-phenoxyethyl)-1,3-thiazol-3-ium?
The InChIKey is REDNGADAVYQPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12NOS/c1-2-4-11(5-3-1)13-8-6-12-7-9-14-10-12/h1-5,7,9-10H,6,8H2/q+1.
What are the key properties of 3-(2-phenoxyethyl)-1,3-thiazol-3-ium?
3-(2-phenoxyethyl)-1,3-thiazol-3-ium has a molecular weight of 206.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenoxyethyl)-1,3-thiazol-3-ium is sourced from PubChem (CID 140985644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).