1-methoxysulfanyl-4-(7,11,15-trimethylhexadecan-2-yl)benzene

C26H46OS — CID 144731860

IUPAC1-methoxysulfanyl-4-(7,11,15-trimethylhexadecan-2-yl)benzene
SMILESCOSc1ccc(C(C)CCCCC(C)CCCC(C)CCCC(C)C)cc1
InChIInChI=1S/C26H46OS/c1-21(2)11-9-13-23(4)15-10-14-22(3)12-7-8-16-24(5)25-17-19-26(20-18-25)28-27-6/h17-24H,7-16H2,1-6H3
InChIKeyQABLLJSZDREKNJ-UHFFFAOYSA-N
MW406.72 g/mol
LogP9.27
Rot. Bonds16

About 1-methoxysulfanyl-4-(7,11,15-trimethylhexadecan-2-yl)benzene

1-methoxysulfanyl-4-(7,11,15-trimethylhexadecan-2-yl)benzene (PubChem CID 144731860) has the molecular formula C26H46OS and a molecular weight of 406.72 g/mol. Its IUPAC name is 1-methoxysulfanyl-4-(7,11,15-trimethylhexadecan-2-yl)benzene.

Molecular Properties

Compound Name1-methoxysulfanyl-4-(7,11,15-trimethylhexadecan-2-yl)benzene
PubChem CID144731860
Molecular FormulaC26H46OS
Molecular Weight406.72 g/mol
Exact Mass406.33
IUPAC Name1-methoxysulfanyl-4-(7,11,15-trimethylhexadecan-2-yl)benzene
SMILESCOSc1ccc(C(C)CCCCC(C)CCCC(C)CCCC(C)C)cc1
InChIInChI=1S/C26H46OS/c1-21(2)11-9-13-23(4)15-10-14-22(3)12-7-8-16-24(5)25-17-19-26(20-18-25)28-27-6/h17-24H,7-16H2,1-6H3
InChIKeyQABLLJSZDREKNJ-UHFFFAOYSA-N
XLogP9.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.72
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-methoxysulfanyl-4-(7,11,15-trimethylhexadecan-2-yl)benzene?
The IUPAC name of 1-methoxysulfanyl-4-(7,11,15-trimethylhexadecan-2-yl)benzene (CID 144731860) is 1-methoxysulfanyl-4-(7,11,15-trimethylhexadecan-2-yl)benzene.
What is the SMILES notation for 1-methoxysulfanyl-4-(7,11,15-trimethylhexadecan-2-yl)benzene?
The canonical SMILES for 1-methoxysulfanyl-4-(7,11,15-trimethylhexadecan-2-yl)benzene is COSc1ccc(C(C)CCCCC(C)CCCC(C)CCCC(C)C)cc1.
What is the InChIKey of 1-methoxysulfanyl-4-(7,11,15-trimethylhexadecan-2-yl)benzene?
The InChIKey is QABLLJSZDREKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46OS/c1-21(2)11-9-13-23(4)15-10-14-22(3)12-7-8-16-24(5)25-17-19-26(20-18-25)28-27-6/h17-24H,7-16H2,1-6H3.
What are the key properties of 1-methoxysulfanyl-4-(7,11,15-trimethylhexadecan-2-yl)benzene?
1-methoxysulfanyl-4-(7,11,15-trimethylhexadecan-2-yl)benzene has a molecular weight of 406.72 g/mol, XLogP of 9.27, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxysulfanyl-4-(7,11,15-trimethylhexadecan-2-yl)benzene is sourced from PubChem (CID 144731860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).