2-[2-(2-hexyl-2-methylnonyl)sulfanylethyl]-5-(5-methyldodecan-5-yl)-1,3-thiazole

C34H65NS2 — CID 139320265

IUPAC2-[2-(2-hexyl-2-methylnonyl)sulfanylethyl]-5-(5-methyldodecan-5-yl)-1,3-thiazole
SMILESCCCCCCCC(C)(CCCCCC)CSCCc1ncc(C(C)(CCCC)CCCCCCC)s1
InChIInChI=1S/C34H65NS2/c1-7-11-15-18-21-25-33(5,24-20-17-13-9-3)30-36-28-23-32-35-29-31(37-32)34(6,26-14-10-4)27-22-19-16-12-8-2/h29H,7-28,30H2,1-6H3
InChIKeyKVPIZBJDZROFIX-UHFFFAOYSA-N
MW552.04 g/mol
LogP12.56
Rot. Bonds26

About 2-[2-(2-hexyl-2-methylnonyl)sulfanylethyl]-5-(5-methyldodecan-5-yl)-1,3-thiazole

2-[2-(2-hexyl-2-methylnonyl)sulfanylethyl]-5-(5-methyldodecan-5-yl)-1,3-thiazole (PubChem CID 139320265) has the molecular formula C34H65NS2 and a molecular weight of 552.04 g/mol. Its IUPAC name is 2-[2-(2-hexyl-2-methylnonyl)sulfanylethyl]-5-(5-methyldodecan-5-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(2-hexyl-2-methylnonyl)sulfanylethyl]-5-(5-methyldodecan-5-yl)-1,3-thiazole
PubChem CID139320265
Molecular FormulaC34H65NS2
Molecular Weight552.04 g/mol
Exact Mass551.46
IUPAC Name2-[2-(2-hexyl-2-methylnonyl)sulfanylethyl]-5-(5-methyldodecan-5-yl)-1,3-thiazole
SMILESCCCCCCCC(C)(CCCCCC)CSCCc1ncc(C(C)(CCCC)CCCCCCC)s1
InChIInChI=1S/C34H65NS2/c1-7-11-15-18-21-25-33(5,24-20-17-13-9-3)30-36-28-23-32-35-29-31(37-32)34(6,26-14-10-4)27-22-19-16-12-8-2/h29H,7-28,30H2,1-6H3
InChIKeyKVPIZBJDZROFIX-UHFFFAOYSA-N
XLogP12.56
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.04
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(2-hexyl-2-methylnonyl)sulfanylethyl]-5-(5-methyldodecan-5-yl)-1,3-thiazole with MolForge

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Related Compounds

5-Tert-butyl-2-[2,5-dimethyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexan-2-yl]-1,3-thiazole
CID 132092834
5-Nonan-3-yl-2-(trifluoromethyl)-1,3-thiazole
CID 146558774
5-Octan-2-yl-2-(trifluoromethyl)-1,3-thiazole
CID 167185113
5-[(1-Fluorocyclohexyl)methyl]-2-methyl-1,3-thiazole
CID 170152111
5-(1-Adamantyl)-2-methyl-1,3-thiazole
CID 4096176
2-(3-Methylbutyl)-5-(5-methylhexyl)-1,3-thiazole
CID 18683408
5-(2,2-Dimethylpropyl)-1,3-thiazole
CID 21062117
5-(5-Methylhexyl)-2-propan-2-yl-1,3-thiazole
CID 22891100
2-(5-Methylhexyl)-5-propan-2-yl-1,3-thiazole
CID 22891145
5-(2,2-Dimethylpropyl)-2-propan-2-yl-1,3-thiazole
CID 57919762
5-Butyl-2-tert-butyl-1,3-thiazole
CID 58210409
5-Tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1,3-thiazole
CID 58263573

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hexyl-2-methylnonyl)sulfanylethyl]-5-(5-methyldodecan-5-yl)-1,3-thiazole?
The IUPAC name of 2-[2-(2-hexyl-2-methylnonyl)sulfanylethyl]-5-(5-methyldodecan-5-yl)-1,3-thiazole (CID 139320265) is 2-[2-(2-hexyl-2-methylnonyl)sulfanylethyl]-5-(5-methyldodecan-5-yl)-1,3-thiazole.
What is the SMILES notation for 2-[2-(2-hexyl-2-methylnonyl)sulfanylethyl]-5-(5-methyldodecan-5-yl)-1,3-thiazole?
The canonical SMILES for 2-[2-(2-hexyl-2-methylnonyl)sulfanylethyl]-5-(5-methyldodecan-5-yl)-1,3-thiazole is CCCCCCCC(C)(CCCCCC)CSCCc1ncc(C(C)(CCCC)CCCCCCC)s1.
What is the InChIKey of 2-[2-(2-hexyl-2-methylnonyl)sulfanylethyl]-5-(5-methyldodecan-5-yl)-1,3-thiazole?
The InChIKey is KVPIZBJDZROFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H65NS2/c1-7-11-15-18-21-25-33(5,24-20-17-13-9-3)30-36-28-23-32-35-29-31(37-32)34(6,26-14-10-4)27-22-19-16-12-8-2/h29H,7-28,30H2,1-6H3.
What are the key properties of 2-[2-(2-hexyl-2-methylnonyl)sulfanylethyl]-5-(5-methyldodecan-5-yl)-1,3-thiazole?
2-[2-(2-hexyl-2-methylnonyl)sulfanylethyl]-5-(5-methyldodecan-5-yl)-1,3-thiazole has a molecular weight of 552.04 g/mol, XLogP of 12.56, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hexyl-2-methylnonyl)sulfanylethyl]-5-(5-methyldodecan-5-yl)-1,3-thiazole is sourced from PubChem (CID 139320265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).