1-(2-methylbutan-2-yl)-5-(2-methylsulfanylpropan-2-yl)cycloocta-1,3,5,7-tetraene

C17H26S — CID 123294454

IUPAC1-(2-methylbutan-2-yl)-5-(2-methylsulfanylpropan-2-yl)cycloocta-1,3,5,7-tetraene
SMILESCCC(C)(C)C1=CC=CC(C(C)(C)SC)=CC=C1
InChIInChI=1S/C17H26S/c1-7-16(2,3)14-10-8-12-15(13-9-11-14)17(4,5)18-6/h8-13H,7H2,1-6H3
InChIKeyUETDMBFMUKCOKE-UHFFFAOYSA-N
MW262.46 g/mol
LogP5.54
Rot. Bonds4

About 1-(2-methylbutan-2-yl)-5-(2-methylsulfanylpropan-2-yl)cycloocta-1,3,5,7-tetraene

1-(2-methylbutan-2-yl)-5-(2-methylsulfanylpropan-2-yl)cycloocta-1,3,5,7-tetraene (PubChem CID 123294454) has the molecular formula C17H26S and a molecular weight of 262.46 g/mol. Its IUPAC name is 1-(2-methylbutan-2-yl)-5-(2-methylsulfanylpropan-2-yl)cycloocta-1,3,5,7-tetraene.

Molecular Properties

Compound Name1-(2-methylbutan-2-yl)-5-(2-methylsulfanylpropan-2-yl)cycloocta-1,3,5,7-tetraene
PubChem CID123294454
Molecular FormulaC17H26S
Molecular Weight262.46 g/mol
Exact Mass262.18
IUPAC Name1-(2-methylbutan-2-yl)-5-(2-methylsulfanylpropan-2-yl)cycloocta-1,3,5,7-tetraene
SMILESCCC(C)(C)C1=CC=CC(C(C)(C)SC)=CC=C1
InChIInChI=1S/C17H26S/c1-7-16(2,3)14-10-8-12-15(13-9-11-14)17(4,5)18-6/h8-13H,7H2,1-6H3
InChIKeyUETDMBFMUKCOKE-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.46
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutan-2-yl)-5-(2-methylsulfanylpropan-2-yl)cycloocta-1,3,5,7-tetraene?
The IUPAC name of 1-(2-methylbutan-2-yl)-5-(2-methylsulfanylpropan-2-yl)cycloocta-1,3,5,7-tetraene (CID 123294454) is 1-(2-methylbutan-2-yl)-5-(2-methylsulfanylpropan-2-yl)cycloocta-1,3,5,7-tetraene.
What is the SMILES notation for 1-(2-methylbutan-2-yl)-5-(2-methylsulfanylpropan-2-yl)cycloocta-1,3,5,7-tetraene?
The canonical SMILES for 1-(2-methylbutan-2-yl)-5-(2-methylsulfanylpropan-2-yl)cycloocta-1,3,5,7-tetraene is CCC(C)(C)C1=CC=CC(C(C)(C)SC)=CC=C1.
What is the InChIKey of 1-(2-methylbutan-2-yl)-5-(2-methylsulfanylpropan-2-yl)cycloocta-1,3,5,7-tetraene?
The InChIKey is UETDMBFMUKCOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26S/c1-7-16(2,3)14-10-8-12-15(13-9-11-14)17(4,5)18-6/h8-13H,7H2,1-6H3.
What are the key properties of 1-(2-methylbutan-2-yl)-5-(2-methylsulfanylpropan-2-yl)cycloocta-1,3,5,7-tetraene?
1-(2-methylbutan-2-yl)-5-(2-methylsulfanylpropan-2-yl)cycloocta-1,3,5,7-tetraene has a molecular weight of 262.46 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutan-2-yl)-5-(2-methylsulfanylpropan-2-yl)cycloocta-1,3,5,7-tetraene is sourced from PubChem (CID 123294454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).