1-tert-butyl-2-tert-butylsulfanylbenzene;1-tert-butyl-2-(2,2-dimethylpropyl)benzene

C29H46S — CID 160876364

IUPAC1-tert-butyl-2-tert-butylsulfanylbenzene;1-tert-butyl-2-(2,2-dimethylpropyl)benzene
SMILESCC(C)(C)Cc1ccccc1C(C)(C)C.CC(C)(C)Sc1ccccc1C(C)(C)C
InChIInChI=1S/C15H24.C14H22S/c1-14(2,3)11-12-9-7-8-10-13(12)15(4,5)6;1-13(2,3)11-9-7-8-10-12(11)15-14(4,5)6/h7-10H,11H2,1-6H3;7-10H,1-6H3
InChIKeySMLGVMOMMRFFRV-UHFFFAOYSA-N
MW426.75 g/mol
LogP9.45
Rot. Bonds2

About 1-tert-butyl-2-tert-butylsulfanylbenzene;1-tert-butyl-2-(2,2-dimethylpropyl)benzene

1-tert-butyl-2-tert-butylsulfanylbenzene;1-tert-butyl-2-(2,2-dimethylpropyl)benzene (PubChem CID 160876364) has the molecular formula C29H46S and a molecular weight of 426.75 g/mol. Its IUPAC name is 1-tert-butyl-2-tert-butylsulfanylbenzene;1-tert-butyl-2-(2,2-dimethylpropyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-2-tert-butylsulfanylbenzene;1-tert-butyl-2-(2,2-dimethylpropyl)benzene
PubChem CID160876364
Molecular FormulaC29H46S
Molecular Weight426.75 g/mol
Exact Mass426.33
IUPAC Name1-tert-butyl-2-tert-butylsulfanylbenzene;1-tert-butyl-2-(2,2-dimethylpropyl)benzene
SMILESCC(C)(C)Cc1ccccc1C(C)(C)C.CC(C)(C)Sc1ccccc1C(C)(C)C
InChIInChI=1S/C15H24.C14H22S/c1-14(2,3)11-12-9-7-8-10-13(12)15(4,5)6;1-13(2,3)11-9-7-8-10-12(11)15-14(4,5)6/h7-10H,11H2,1-6H3;7-10H,1-6H3
InChIKeySMLGVMOMMRFFRV-UHFFFAOYSA-N
XLogP9.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.75
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-tert-butylsulfanylbenzene;1-tert-butyl-2-(2,2-dimethylpropyl)benzene?
The IUPAC name of 1-tert-butyl-2-tert-butylsulfanylbenzene;1-tert-butyl-2-(2,2-dimethylpropyl)benzene (CID 160876364) is 1-tert-butyl-2-tert-butylsulfanylbenzene;1-tert-butyl-2-(2,2-dimethylpropyl)benzene.
What is the SMILES notation for 1-tert-butyl-2-tert-butylsulfanylbenzene;1-tert-butyl-2-(2,2-dimethylpropyl)benzene?
The canonical SMILES for 1-tert-butyl-2-tert-butylsulfanylbenzene;1-tert-butyl-2-(2,2-dimethylpropyl)benzene is CC(C)(C)Cc1ccccc1C(C)(C)C.CC(C)(C)Sc1ccccc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-tert-butylsulfanylbenzene;1-tert-butyl-2-(2,2-dimethylpropyl)benzene?
The InChIKey is SMLGVMOMMRFFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24.C14H22S/c1-14(2,3)11-12-9-7-8-10-13(12)15(4,5)6;1-13(2,3)11-9-7-8-10-12(11)15-14(4,5)6/h7-10H,11H2,1-6H3;7-10H,1-6H3.
What are the key properties of 1-tert-butyl-2-tert-butylsulfanylbenzene;1-tert-butyl-2-(2,2-dimethylpropyl)benzene?
1-tert-butyl-2-tert-butylsulfanylbenzene;1-tert-butyl-2-(2,2-dimethylpropyl)benzene has a molecular weight of 426.75 g/mol, XLogP of 9.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-tert-butylsulfanylbenzene;1-tert-butyl-2-(2,2-dimethylpropyl)benzene is sourced from PubChem (CID 160876364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).