3-(2-hexadecylsulfanylethyl)-2H-1,3-thiazole;hydroiodide

C21H42INS2 — CID 173329959

IUPAC3-(2-hexadecylsulfanylethyl)-2H-1,3-thiazole;hydroiodide
SMILESCCCCCCCCCCCCCCCCSCCN1C=CSC1.I
InChIInChI=1S/C21H41NS2.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-22-17-20-24-21-22;/h17,20H,2-16,18-19,21H2,1H3;1H
InChIKeyUXIJQWKBUAUWRR-UHFFFAOYSA-N
MW499.61 g/mol
LogP8.30
Rot. Bonds18

About 3-(2-hexadecylsulfanylethyl)-2H-1,3-thiazole;hydroiodide

3-(2-hexadecylsulfanylethyl)-2H-1,3-thiazole;hydroiodide (PubChem CID 173329959) has the molecular formula C21H42INS2 and a molecular weight of 499.61 g/mol. Its IUPAC name is 3-(2-hexadecylsulfanylethyl)-2H-1,3-thiazole;hydroiodide.

Molecular Properties

Compound Name3-(2-hexadecylsulfanylethyl)-2H-1,3-thiazole;hydroiodide
PubChem CID173329959
Molecular FormulaC21H42INS2
Molecular Weight499.61 g/mol
Exact Mass499.18
IUPAC Name3-(2-hexadecylsulfanylethyl)-2H-1,3-thiazole;hydroiodide
SMILESCCCCCCCCCCCCCCCCSCCN1C=CSC1.I
InChIInChI=1S/C21H41NS2.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-22-17-20-24-21-22;/h17,20H,2-16,18-19,21H2,1H3;1H
InChIKeyUXIJQWKBUAUWRR-UHFFFAOYSA-N
XLogP8.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hexadecyl-2H-1,3-thiazole
CID 57301899
3-butyl-2H-1,3-thiazole
CID 57017681
3-(3-hexadecylsulfanyl-2-methoxypropyl)-2H-1,3-thiazole
CID 56990319
3-(4-tetradecoxybutyl)-2H-1,3-thiazole;hydroiodide
CID 173410750
1-hexylsulfanyloctane
CID 15742910
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctadecane
CID 21424485

Frequently Asked Questions

What is the IUPAC name of 3-(2-hexadecylsulfanylethyl)-2H-1,3-thiazole;hydroiodide?
The IUPAC name of 3-(2-hexadecylsulfanylethyl)-2H-1,3-thiazole;hydroiodide (CID 173329959) is 3-(2-hexadecylsulfanylethyl)-2H-1,3-thiazole;hydroiodide.
What is the SMILES notation for 3-(2-hexadecylsulfanylethyl)-2H-1,3-thiazole;hydroiodide?
The canonical SMILES for 3-(2-hexadecylsulfanylethyl)-2H-1,3-thiazole;hydroiodide is CCCCCCCCCCCCCCCCSCCN1C=CSC1.I.
What is the InChIKey of 3-(2-hexadecylsulfanylethyl)-2H-1,3-thiazole;hydroiodide?
The InChIKey is UXIJQWKBUAUWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NS2.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-22-17-20-24-21-22;/h17,20H,2-16,18-19,21H2,1H3;1H.
What are the key properties of 3-(2-hexadecylsulfanylethyl)-2H-1,3-thiazole;hydroiodide?
3-(2-hexadecylsulfanylethyl)-2H-1,3-thiazole;hydroiodide has a molecular weight of 499.61 g/mol, XLogP of 8.30, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hexadecylsulfanylethyl)-2H-1,3-thiazole;hydroiodide is sourced from PubChem (CID 173329959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).