4-tert-butyl-1-(4-tert-butyl-2-methylphenyl)sulfanyl-2-methylbenzene

C22H30S — CID 90472522

IUPAC4-tert-butyl-1-(4-tert-butyl-2-methylphenyl)sulfanyl-2-methylbenzene
SMILESCc1cc(C(C)(C)C)ccc1Sc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C22H30S/c1-15-13-17(21(3,4)5)9-11-19(15)23-20-12-10-18(14-16(20)2)22(6,7)8/h9-14H,1-8H3
InChIKeyIBPPLUOYCSAJMW-UHFFFAOYSA-N
MW326.55 g/mol
LogP7.05
Rot. Bonds2

About 4-tert-butyl-1-(4-tert-butyl-2-methylphenyl)sulfanyl-2-methylbenzene

4-tert-butyl-1-(4-tert-butyl-2-methylphenyl)sulfanyl-2-methylbenzene (PubChem CID 90472522) has the molecular formula C22H30S and a molecular weight of 326.55 g/mol. Its IUPAC name is 4-tert-butyl-1-(4-tert-butyl-2-methylphenyl)sulfanyl-2-methylbenzene.

Molecular Properties

Compound Name4-tert-butyl-1-(4-tert-butyl-2-methylphenyl)sulfanyl-2-methylbenzene
PubChem CID90472522
Molecular FormulaC22H30S
Molecular Weight326.55 g/mol
Exact Mass326.21
IUPAC Name4-tert-butyl-1-(4-tert-butyl-2-methylphenyl)sulfanyl-2-methylbenzene
SMILESCc1cc(C(C)(C)C)ccc1Sc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C22H30S/c1-15-13-17(21(3,4)5)9-11-19(15)23-20-12-10-18(14-16(20)2)22(6,7)8/h9-14H,1-8H3
InChIKeyIBPPLUOYCSAJMW-UHFFFAOYSA-N
XLogP7.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(4-tert-butyl-2-methylphenyl)sulfanyl-2-methylbenzene?
The IUPAC name of 4-tert-butyl-1-(4-tert-butyl-2-methylphenyl)sulfanyl-2-methylbenzene (CID 90472522) is 4-tert-butyl-1-(4-tert-butyl-2-methylphenyl)sulfanyl-2-methylbenzene.
What is the SMILES notation for 4-tert-butyl-1-(4-tert-butyl-2-methylphenyl)sulfanyl-2-methylbenzene?
The canonical SMILES for 4-tert-butyl-1-(4-tert-butyl-2-methylphenyl)sulfanyl-2-methylbenzene is Cc1cc(C(C)(C)C)ccc1Sc1ccc(C(C)(C)C)cc1C.
What is the InChIKey of 4-tert-butyl-1-(4-tert-butyl-2-methylphenyl)sulfanyl-2-methylbenzene?
The InChIKey is IBPPLUOYCSAJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30S/c1-15-13-17(21(3,4)5)9-11-19(15)23-20-12-10-18(14-16(20)2)22(6,7)8/h9-14H,1-8H3.
What are the key properties of 4-tert-butyl-1-(4-tert-butyl-2-methylphenyl)sulfanyl-2-methylbenzene?
4-tert-butyl-1-(4-tert-butyl-2-methylphenyl)sulfanyl-2-methylbenzene has a molecular weight of 326.55 g/mol, XLogP of 7.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(4-tert-butyl-2-methylphenyl)sulfanyl-2-methylbenzene is sourced from PubChem (CID 90472522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).