1-tert-butyl-3-(3-tert-butyl-5-methylphenyl)sulfinyl-5-methylbenzene

C22H30OS — CID 70573389

IUPAC1-tert-butyl-3-(3-tert-butyl-5-methylphenyl)sulfinyl-5-methylbenzene
SMILESCc1cc(S(=O)c2cc(C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C22H30OS/c1-15-9-17(21(3,4)5)13-19(11-15)24(23)20-12-16(2)10-18(14-20)22(6,7)8/h9-14H,1-8H3
InChIKeyPCOMSHHURSIKKZ-UHFFFAOYSA-N
MW342.55 g/mol
LogP6.07
Rot. Bonds2

About 1-tert-butyl-3-(3-tert-butyl-5-methylphenyl)sulfinyl-5-methylbenzene

1-tert-butyl-3-(3-tert-butyl-5-methylphenyl)sulfinyl-5-methylbenzene (PubChem CID 70573389) has the molecular formula C22H30OS and a molecular weight of 342.55 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-tert-butyl-5-methylphenyl)sulfinyl-5-methylbenzene.

Molecular Properties

Compound Name1-tert-butyl-3-(3-tert-butyl-5-methylphenyl)sulfinyl-5-methylbenzene
PubChem CID70573389
Molecular FormulaC22H30OS
Molecular Weight342.55 g/mol
Exact Mass342.20
IUPAC Name1-tert-butyl-3-(3-tert-butyl-5-methylphenyl)sulfinyl-5-methylbenzene
SMILESCc1cc(S(=O)c2cc(C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C22H30OS/c1-15-9-17(21(3,4)5)13-19(11-15)24(23)20-12-16(2)10-18(14-20)22(6,7)8/h9-14H,1-8H3
InChIKeyPCOMSHHURSIKKZ-UHFFFAOYSA-N
XLogP6.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.55
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-tert-butyl-5-methylphenyl)sulfinyl-5-methylbenzene?
The IUPAC name of 1-tert-butyl-3-(3-tert-butyl-5-methylphenyl)sulfinyl-5-methylbenzene (CID 70573389) is 1-tert-butyl-3-(3-tert-butyl-5-methylphenyl)sulfinyl-5-methylbenzene.
What is the SMILES notation for 1-tert-butyl-3-(3-tert-butyl-5-methylphenyl)sulfinyl-5-methylbenzene?
The canonical SMILES for 1-tert-butyl-3-(3-tert-butyl-5-methylphenyl)sulfinyl-5-methylbenzene is Cc1cc(S(=O)c2cc(C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-(3-tert-butyl-5-methylphenyl)sulfinyl-5-methylbenzene?
The InChIKey is PCOMSHHURSIKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30OS/c1-15-9-17(21(3,4)5)13-19(11-15)24(23)20-12-16(2)10-18(14-20)22(6,7)8/h9-14H,1-8H3.
What are the key properties of 1-tert-butyl-3-(3-tert-butyl-5-methylphenyl)sulfinyl-5-methylbenzene?
1-tert-butyl-3-(3-tert-butyl-5-methylphenyl)sulfinyl-5-methylbenzene has a molecular weight of 342.55 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-tert-butyl-5-methylphenyl)sulfinyl-5-methylbenzene is sourced from PubChem (CID 70573389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).