1-tert-butyl-4-[10-(3-propan-2-yloxypropylsulfanyl)dec-1-ynyl]benzene

C26H42OS — CID 170689118

IUPAC1-tert-butyl-4-[10-(3-propan-2-yloxypropylsulfanyl)dec-1-ynyl]benzene
SMILESCC(C)OCCCSCCCCCCCCC#Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H42OS/c1-23(2)27-20-14-22-28-21-13-11-9-7-6-8-10-12-15-24-16-18-25(19-17-24)26(3,4)5/h16-19,23H,6-11,13-14,20-22H2,1-5H3
InChIKeyZAAWZZWSWLKOIJ-UHFFFAOYSA-N
MW402.69 g/mol
LogP7.61
Rot. Bonds13

About 1-tert-butyl-4-[10-(3-propan-2-yloxypropylsulfanyl)dec-1-ynyl]benzene

1-tert-butyl-4-[10-(3-propan-2-yloxypropylsulfanyl)dec-1-ynyl]benzene (PubChem CID 170689118) has the molecular formula C26H42OS and a molecular weight of 402.69 g/mol. Its IUPAC name is 1-tert-butyl-4-[10-(3-propan-2-yloxypropylsulfanyl)dec-1-ynyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[10-(3-propan-2-yloxypropylsulfanyl)dec-1-ynyl]benzene
PubChem CID170689118
Molecular FormulaC26H42OS
Molecular Weight402.69 g/mol
Exact Mass402.30
IUPAC Name1-tert-butyl-4-[10-(3-propan-2-yloxypropylsulfanyl)dec-1-ynyl]benzene
SMILESCC(C)OCCCSCCCCCCCCC#Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H42OS/c1-23(2)27-20-14-22-28-21-13-11-9-7-6-8-10-12-15-24-16-18-25(19-17-24)26(3,4)5/h16-19,23H,6-11,13-14,20-22H2,1-5H3
InChIKeyZAAWZZWSWLKOIJ-UHFFFAOYSA-N
XLogP7.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.69
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[10-(3-propan-2-yloxypropylsulfanyl)dec-1-ynyl]benzene?
The IUPAC name of 1-tert-butyl-4-[10-(3-propan-2-yloxypropylsulfanyl)dec-1-ynyl]benzene (CID 170689118) is 1-tert-butyl-4-[10-(3-propan-2-yloxypropylsulfanyl)dec-1-ynyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[10-(3-propan-2-yloxypropylsulfanyl)dec-1-ynyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[10-(3-propan-2-yloxypropylsulfanyl)dec-1-ynyl]benzene is CC(C)OCCCSCCCCCCCCC#Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-[10-(3-propan-2-yloxypropylsulfanyl)dec-1-ynyl]benzene?
The InChIKey is ZAAWZZWSWLKOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42OS/c1-23(2)27-20-14-22-28-21-13-11-9-7-6-8-10-12-15-24-16-18-25(19-17-24)26(3,4)5/h16-19,23H,6-11,13-14,20-22H2,1-5H3.
What are the key properties of 1-tert-butyl-4-[10-(3-propan-2-yloxypropylsulfanyl)dec-1-ynyl]benzene?
1-tert-butyl-4-[10-(3-propan-2-yloxypropylsulfanyl)dec-1-ynyl]benzene has a molecular weight of 402.69 g/mol, XLogP of 7.61, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[10-(3-propan-2-yloxypropylsulfanyl)dec-1-ynyl]benzene is sourced from PubChem (CID 170689118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).