1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene

C21H28OS — CID 102104954

IUPAC1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene
SMILESCC(C)(C)c1ccc(CS(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H28OS/c1-20(2,3)17-9-7-16(8-10-17)15-23(22)19-13-11-18(12-14-19)21(4,5)6/h7-14H,15H2,1-6H3
InChIKeyFXLXUVDRJVNJRH-UHFFFAOYSA-N
MW328.52 g/mol
LogP5.59
Rot. Bonds3

About 1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene

1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene (PubChem CID 102104954) has the molecular formula C21H28OS and a molecular weight of 328.52 g/mol. Its IUPAC name is 1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene
PubChem CID102104954
Molecular FormulaC21H28OS
Molecular Weight328.52 g/mol
Exact Mass328.19
IUPAC Name1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene
SMILESCC(C)(C)c1ccc(CS(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H28OS/c1-20(2,3)17-9-7-16(8-10-17)15-23(22)19-13-11-18(12-14-19)21(4,5)6/h7-14H,15H2,1-6H3
InChIKeyFXLXUVDRJVNJRH-UHFFFAOYSA-N
XLogP5.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.52
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-bromophenyl)sulfinylmethyl]-4-(trifluoromethyl)benzene
CID 175784498
1-tert-butyl-4-[[(S)-(4-chlorophenyl)methylsulfinyl]methyl]benzene
CID 52513153
1-ethyl-4-[(4-fluorophenyl)sulfinylmethyl]benzene
CID 64715017
3-bromo-4-[(4-tert-butylphenyl)sulfinylmethyl]aniline
CID 61289408
(4-tert-butylphenyl)sulfinylphosphane
CID 70807217
4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid
CID 60710231
4-[(4-carbamoylphenyl)methylsulfinyl]benzoic acid
CID 60709196
4-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 61368872
1-chloro-4-[(4-iodophenyl)sulfinylmethyl]benzene
CID 154124087
4-[(4-iodophenyl)methylsulfinyl]aniline
CID 65478340
1-fluoro-4-[(4-iodophenyl)sulfinylmethyl]benzene
CID 154330077
4-[(4-bromophenyl)methylsulfinyl]aniline
CID 61368304

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene?
The IUPAC name of 1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene (CID 102104954) is 1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene is CC(C)(C)c1ccc(CS(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene?
The InChIKey is FXLXUVDRJVNJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28OS/c1-20(2,3)17-9-7-16(8-10-17)15-23(22)19-13-11-18(12-14-19)21(4,5)6/h7-14H,15H2,1-6H3.
What are the key properties of 1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene?
1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene has a molecular weight of 328.52 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene is sourced from PubChem (CID 102104954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).