1-tert-butyl-2-[2-(2-methylbutan-2-yl)phenyl]sulfinylbenzene

C21H28OS — CID 170120324

IUPAC1-tert-butyl-2-[2-(2-methylbutan-2-yl)phenyl]sulfinylbenzene
SMILESCCC(C)(C)c1ccccc1S(=O)c1ccccc1C(C)(C)C
InChIInChI=1S/C21H28OS/c1-7-21(5,6)17-13-9-11-15-19(17)23(22)18-14-10-8-12-16(18)20(2,3)4/h8-15H,7H2,1-6H3
InChIKeyJTXIPNASMOVDFD-UHFFFAOYSA-N
MW328.52 g/mol
LogP5.84
Rot. Bonds4

About 1-tert-butyl-2-[2-(2-methylbutan-2-yl)phenyl]sulfinylbenzene

1-tert-butyl-2-[2-(2-methylbutan-2-yl)phenyl]sulfinylbenzene (PubChem CID 170120324) has the molecular formula C21H28OS and a molecular weight of 328.52 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(2-methylbutan-2-yl)phenyl]sulfinylbenzene.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(2-methylbutan-2-yl)phenyl]sulfinylbenzene
PubChem CID170120324
Molecular FormulaC21H28OS
Molecular Weight328.52 g/mol
Exact Mass328.19
IUPAC Name1-tert-butyl-2-[2-(2-methylbutan-2-yl)phenyl]sulfinylbenzene
SMILESCCC(C)(C)c1ccccc1S(=O)c1ccccc1C(C)(C)C
InChIInChI=1S/C21H28OS/c1-7-21(5,6)17-13-9-11-15-19(17)23(22)18-14-10-8-12-16(18)20(2,3)4/h8-15H,7H2,1-6H3
InChIKeyJTXIPNASMOVDFD-UHFFFAOYSA-N
XLogP5.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.52
LogP ≤ 55.84
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-[2-(2-methylbutan-2-yl)phenyl]sulfinylbenzene?
The IUPAC name of 1-tert-butyl-2-[2-(2-methylbutan-2-yl)phenyl]sulfinylbenzene (CID 170120324) is 1-tert-butyl-2-[2-(2-methylbutan-2-yl)phenyl]sulfinylbenzene.
What is the SMILES notation for 1-tert-butyl-2-[2-(2-methylbutan-2-yl)phenyl]sulfinylbenzene?
The canonical SMILES for 1-tert-butyl-2-[2-(2-methylbutan-2-yl)phenyl]sulfinylbenzene is CCC(C)(C)c1ccccc1S(=O)c1ccccc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-[2-(2-methylbutan-2-yl)phenyl]sulfinylbenzene?
The InChIKey is JTXIPNASMOVDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28OS/c1-7-21(5,6)17-13-9-11-15-19(17)23(22)18-14-10-8-12-16(18)20(2,3)4/h8-15H,7H2,1-6H3.
What are the key properties of 1-tert-butyl-2-[2-(2-methylbutan-2-yl)phenyl]sulfinylbenzene?
1-tert-butyl-2-[2-(2-methylbutan-2-yl)phenyl]sulfinylbenzene has a molecular weight of 328.52 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(2-methylbutan-2-yl)phenyl]sulfinylbenzene is sourced from PubChem (CID 170120324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).