1-[4-[3-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)propanoyl]phenyl]-2,2-dimethylpropan-1-one

C23H36O2S2 — CID 177289153

IUPAC1-[4-[3-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)propanoyl]phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)SCC(CSC(C)(C)C)C(=O)c1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H36O2S2/c1-21(2,3)20(25)17-12-10-16(11-13-17)19(24)18(14-26-22(4,5)6)15-27-23(7,8)9/h10-13,18H,14-15H2,1-9H3
InChIKeyQUCJOXSYQKSYGC-UHFFFAOYSA-N
MW408.67 g/mol
LogP6.78
Rot. Bonds7

About 1-[4-[3-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)propanoyl]phenyl]-2,2-dimethylpropan-1-one

1-[4-[3-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)propanoyl]phenyl]-2,2-dimethylpropan-1-one (PubChem CID 177289153) has the molecular formula C23H36O2S2 and a molecular weight of 408.67 g/mol. Its IUPAC name is 1-[4-[3-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)propanoyl]phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)propanoyl]phenyl]-2,2-dimethylpropan-1-one
PubChem CID177289153
Molecular FormulaC23H36O2S2
Molecular Weight408.67 g/mol
Exact Mass408.22
IUPAC Name1-[4-[3-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)propanoyl]phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)SCC(CSC(C)(C)C)C(=O)c1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H36O2S2/c1-21(2,3)20(25)17-12-10-16(11-13-17)19(24)18(14-26-22(4,5)6)15-27-23(7,8)9/h10-13,18H,14-15H2,1-9H3
InChIKeyQUCJOXSYQKSYGC-UHFFFAOYSA-N
XLogP6.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[3-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)propanoyl]phenyl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

1-(4-acetylphenyl)-3-methylsulfanyl-2-(methylsulfanylmethyl)propan-1-one
CID 59503444
1-[4-[(E)-4-[4-(2,2-dimethylpropanoyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]phenyl]-2,2-dimethylpropan-1-one
CID 15372819
2,2-dimethyl-1-[4-(methylsulfanylamino)phenyl]propan-1-one
CID 142910674
CID 145132515
CID 145132515
1-[4-[2-amino-3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]phenyl]-2,2-dimethylpropan-1-one
CID 21425486
2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one
CID 158594816
1-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791
1-[4-(4-acetylphenyl)phenyl]-2,2-dimethylpropan-1-one
CID 90181841
2,2-dimethyl-1-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenyl]propan-1-one
CID 155310115
1-[4-[2-(dimethylamino)acetyl]phenyl]-2,2-dimethylpropan-1-one
CID 21490372
[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 10843367
1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one
CID 11107572

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)propanoyl]phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[3-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)propanoyl]phenyl]-2,2-dimethylpropan-1-one (CID 177289153) is 1-[4-[3-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)propanoyl]phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[3-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)propanoyl]phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[3-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)propanoyl]phenyl]-2,2-dimethylpropan-1-one is CC(C)(C)SCC(CSC(C)(C)C)C(=O)c1ccc(C(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-[4-[3-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)propanoyl]phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is QUCJOXSYQKSYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2S2/c1-21(2,3)20(25)17-12-10-16(11-13-17)19(24)18(14-26-22(4,5)6)15-27-23(7,8)9/h10-13,18H,14-15H2,1-9H3.
What are the key properties of 1-[4-[3-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)propanoyl]phenyl]-2,2-dimethylpropan-1-one?
1-[4-[3-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)propanoyl]phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 408.67 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)propanoyl]phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 177289153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).