1-[(E)-4-tert-butylsulfanyl-4-hexylsulfanylbut-3-en-1-ynyl]adamantane

C24H38S2 — CID 135065924

IUPAC1-[(E)-4-tert-butylsulfanyl-4-hexylsulfanylbut-3-en-1-ynyl]adamantane
SMILESCCCCCCS/C(=C\C#CC12CC3CC(CC(C3)C1)C2)SC(C)(C)C
InChIInChI=1S/C24H38S2/c1-5-6-7-8-12-25-22(26-23(2,3)4)10-9-11-24-16-19-13-20(17-24)15-21(14-19)18-24/h10,19-21H,5-8,12-18H2,1-4H3/b22-10+
InChIKeyVBXFAOCZYFRYBD-LSHDLFTRSA-N
MW390.70 g/mol
LogP7.89
Rot. Bonds7

About 1-[(E)-4-tert-butylsulfanyl-4-hexylsulfanylbut-3-en-1-ynyl]adamantane

1-[(E)-4-tert-butylsulfanyl-4-hexylsulfanylbut-3-en-1-ynyl]adamantane (PubChem CID 135065924) has the molecular formula C24H38S2 and a molecular weight of 390.70 g/mol. Its IUPAC name is 1-[(E)-4-tert-butylsulfanyl-4-hexylsulfanylbut-3-en-1-ynyl]adamantane.

Molecular Properties

Compound Name1-[(E)-4-tert-butylsulfanyl-4-hexylsulfanylbut-3-en-1-ynyl]adamantane
PubChem CID135065924
Molecular FormulaC24H38S2
Molecular Weight390.70 g/mol
Exact Mass390.24
IUPAC Name1-[(E)-4-tert-butylsulfanyl-4-hexylsulfanylbut-3-en-1-ynyl]adamantane
SMILESCCCCCCS/C(=C\C#CC12CC3CC(CC(C3)C1)C2)SC(C)(C)C
InChIInChI=1S/C24H38S2/c1-5-6-7-8-12-25-22(26-23(2,3)4)10-9-11-24-16-19-13-20(17-24)15-21(14-19)18-24/h10,19-21H,5-8,12-18H2,1-4H3/b22-10+
InChIKeyVBXFAOCZYFRYBD-LSHDLFTRSA-N
XLogP7.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.70
LogP ≤ 57.89
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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Related Compounds

1-(2-Hexylsulfanylethynyl)adamantane
CID 135086082
1-(2-Octylsulfanylethynyl)adamantane
CID 11515016

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-tert-butylsulfanyl-4-hexylsulfanylbut-3-en-1-ynyl]adamantane?
The IUPAC name of 1-[(E)-4-tert-butylsulfanyl-4-hexylsulfanylbut-3-en-1-ynyl]adamantane (CID 135065924) is 1-[(E)-4-tert-butylsulfanyl-4-hexylsulfanylbut-3-en-1-ynyl]adamantane.
What is the SMILES notation for 1-[(E)-4-tert-butylsulfanyl-4-hexylsulfanylbut-3-en-1-ynyl]adamantane?
The canonical SMILES for 1-[(E)-4-tert-butylsulfanyl-4-hexylsulfanylbut-3-en-1-ynyl]adamantane is CCCCCCS/C(=C\C#CC12CC3CC(CC(C3)C1)C2)SC(C)(C)C.
What is the InChIKey of 1-[(E)-4-tert-butylsulfanyl-4-hexylsulfanylbut-3-en-1-ynyl]adamantane?
The InChIKey is VBXFAOCZYFRYBD-LSHDLFTRSA-N. The full InChI is InChI=1S/C24H38S2/c1-5-6-7-8-12-25-22(26-23(2,3)4)10-9-11-24-16-19-13-20(17-24)15-21(14-19)18-24/h10,19-21H,5-8,12-18H2,1-4H3/b22-10+.
What are the key properties of 1-[(E)-4-tert-butylsulfanyl-4-hexylsulfanylbut-3-en-1-ynyl]adamantane?
1-[(E)-4-tert-butylsulfanyl-4-hexylsulfanylbut-3-en-1-ynyl]adamantane has a molecular weight of 390.70 g/mol, XLogP of 7.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-tert-butylsulfanyl-4-hexylsulfanylbut-3-en-1-ynyl]adamantane is sourced from PubChem (CID 135065924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).