1-(4-tert-butylphenyl)-3-(4-methylsulfinylphenyl)propan-1-one

C20H24O2S — CID 159038478

IUPAC1-(4-tert-butylphenyl)-3-(4-methylsulfinylphenyl)propan-1-one
SMILESCS(=O)c1ccc(CCC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H24O2S/c1-20(2,3)17-10-8-16(9-11-17)19(21)14-7-15-5-12-18(13-6-15)23(4)22/h5-6,8-13H,7,14H2,1-4H3
InChIKeyRSENWUOEPCABEJ-UHFFFAOYSA-N
MW328.48 g/mol
LogP4.54
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-(4-methylsulfinylphenyl)propan-1-one

1-(4-tert-butylphenyl)-3-(4-methylsulfinylphenyl)propan-1-one (PubChem CID 159038478) has the molecular formula C20H24O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(4-methylsulfinylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(4-methylsulfinylphenyl)propan-1-one
PubChem CID159038478
Molecular FormulaC20H24O2S
Molecular Weight328.48 g/mol
Exact Mass328.15
IUPAC Name1-(4-tert-butylphenyl)-3-(4-methylsulfinylphenyl)propan-1-one
SMILESCS(=O)c1ccc(CCC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H24O2S/c1-20(2,3)17-10-8-16(9-11-17)19(21)14-7-15-5-12-18(13-6-15)23(4)22/h5-6,8-13H,7,14H2,1-4H3
InChIKeyRSENWUOEPCABEJ-UHFFFAOYSA-N
XLogP4.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-1-one
CID 105093699
3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one
CID 91755690
1-(4-aminophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 159232432
(4-tert-butylphenyl)-(4-propylphenyl)methanone
CID 24723303
1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450
2-bromo-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one
CID 54102066
1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one
CID 114969556
1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513
6-(4-tert-butylphenyl)hexane-2,4-dione
CID 91111735
1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione
CID 66932735
1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 159913920
4-(4-tert-butylphenyl)butanamide
CID 20619639

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(4-methylsulfinylphenyl)propan-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(4-methylsulfinylphenyl)propan-1-one (CID 159038478) is 1-(4-tert-butylphenyl)-3-(4-methylsulfinylphenyl)propan-1-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(4-methylsulfinylphenyl)propan-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(4-methylsulfinylphenyl)propan-1-one is CS(=O)c1ccc(CCC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(4-methylsulfinylphenyl)propan-1-one?
The InChIKey is RSENWUOEPCABEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2S/c1-20(2,3)17-10-8-16(9-11-17)19(21)14-7-15-5-12-18(13-6-15)23(4)22/h5-6,8-13H,7,14H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(4-methylsulfinylphenyl)propan-1-one?
1-(4-tert-butylphenyl)-3-(4-methylsulfinylphenyl)propan-1-one has a molecular weight of 328.48 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(4-methylsulfinylphenyl)propan-1-one is sourced from PubChem (CID 159038478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).