1-(4-pentylphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanol bromide

C16H22BrNOS — CID 140985663

IUPAC1-(4-pentylphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanol bromide
SMILESCCCCCc1ccc(C(O)C[n+]2ccsc2)cc1.[Br-]
InChIInChI=1S/C16H22NOS.BrH/c1-2-3-4-5-14-6-8-15(9-7-14)16(18)12-17-10-11-19-13-17;/h6-11,13,16,18H,2-5,12H2,1H3;1H/q+1;/p-1
InChIKeyNKTAMPDOOAOVFT-UHFFFAOYSA-M
MW356.33 g/mol
LogP0.51
Rot. Bonds7

About 1-(4-pentylphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanol bromide

1-(4-pentylphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanol bromide (PubChem CID 140985663) has the molecular formula C16H22BrNOS and a molecular weight of 356.33 g/mol. Its IUPAC name is 1-(4-pentylphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanol bromide.

Molecular Properties

Compound Name1-(4-pentylphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanol bromide
PubChem CID140985663
Molecular FormulaC16H22BrNOS
Molecular Weight356.33 g/mol
Exact Mass355.06
IUPAC Name1-(4-pentylphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanol bromide
SMILESCCCCCc1ccc(C(O)C[n+]2ccsc2)cc1.[Br-]
InChIInChI=1S/C16H22NOS.BrH/c1-2-3-4-5-14-6-8-15(9-7-14)16(18)12-17-10-11-19-13-17;/h6-11,13,16,18H,2-5,12H2,1H3;1H/q+1;/p-1
InChIKeyNKTAMPDOOAOVFT-UHFFFAOYSA-M
XLogP0.51
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(4-tridecylphenyl)methanol
CID 139673626
1-[4-(4-hexylphenyl)phenyl]propan-1-ol
CID 19979106
(1S)-1-(4-octylphenyl)ethanol
CID 67859464
2-(4-heptylphenyl)propane-1,3-diol
CID 14527851
1-(4-butylphenyl)butan-1-ol
CID 61088483
3-(2-heptadecylicosyl)-1,3-thiazol-3-ium chloride
CID 24812490
1-heptyl-4-(4-propan-2-ylphenyl)benzene
CID 58842076
1-ethyl-4-octacosylbenzene
CID 175218304
(1R)-1-(4-heptylphenyl)-2-methylprop-2-en-1-ol
CID 129384682
1-butyl-4-nonylbenzene
CID 59545302
1,2-bis(4-octylphenyl)ethane-1,2-dithiol
CID 101102627
1-ethyl-4-heptadecylpyridin-1-ium bromide
CID 19069804

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentylphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanol bromide?
The IUPAC name of 1-(4-pentylphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanol bromide (CID 140985663) is 1-(4-pentylphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanol bromide.
What is the SMILES notation for 1-(4-pentylphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanol bromide?
The canonical SMILES for 1-(4-pentylphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanol bromide is CCCCCc1ccc(C(O)C[n+]2ccsc2)cc1.[Br-].
What is the InChIKey of 1-(4-pentylphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanol bromide?
The InChIKey is NKTAMPDOOAOVFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22NOS.BrH/c1-2-3-4-5-14-6-8-15(9-7-14)16(18)12-17-10-11-19-13-17;/h6-11,13,16,18H,2-5,12H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-pentylphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanol bromide?
1-(4-pentylphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanol bromide has a molecular weight of 356.33 g/mol, XLogP of 0.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentylphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanol bromide is sourced from PubChem (CID 140985663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).