3-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)inden-1-one

C20H17F3OS — CID 132849601

IUPAC3-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)inden-1-one
SMILESCC(C)(C)c1ccc(C2=C(SC(F)(F)F)C(=O)c3ccccc32)cc1
InChIInChI=1S/C20H17F3OS/c1-19(2,3)13-10-8-12(9-11-13)16-14-6-4-5-7-15(14)17(24)18(16)25-20(21,22)23/h4-11H,1-3H3
InChIKeySMLMMRPBAISWHZ-UHFFFAOYSA-N
MW362.42 g/mol
LogP6.19
Rot. Bonds2

About 3-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)inden-1-one

3-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)inden-1-one (PubChem CID 132849601) has the molecular formula C20H17F3OS and a molecular weight of 362.42 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)inden-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)inden-1-one
PubChem CID132849601
Molecular FormulaC20H17F3OS
Molecular Weight362.42 g/mol
Exact Mass362.10
IUPAC Name3-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)inden-1-one
SMILESCC(C)(C)c1ccc(C2=C(SC(F)(F)F)C(=O)c3ccccc32)cc1
InChIInChI=1S/C20H17F3OS/c1-19(2,3)13-10-8-12(9-11-13)16-14-6-4-5-7-15(14)17(24)18(16)25-20(21,22)23/h4-11H,1-3H3
InChIKeySMLMMRPBAISWHZ-UHFFFAOYSA-N
XLogP6.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.42
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-bis(4-tert-butylphenyl)anthracene-9,10-dione
CID 135067467
4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)benzene
CID 15655343
1-tert-butyl-4-(trifluoromethylsulfanyl)benzene
CID 138974007
2-(3-fluorophenyl)sulfanyl-3-phenylinden-1-one
CID 132512444
2-(4-tert-butylphenyl)benzenethiol
CID 22566543
3-tert-butyl-2H-naphthalen-2-ide-1,4-dione;rhenium
CID 59117699
2-[4-(1-oxo-3-phenylinden-2-yl)phenyl]-3-phenylinden-1-one
CID 56589911
2,3-bis(4-tert-butylphenyl)cyclohexa-2,5-diene-1,4-dione
CID 150929561
2-tert-butylsulfanyl-3-chloronaphthalene-1,4-dione
CID 166451184
2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione
CID 141466102
3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 123533466
1,4-bis(4-tert-butylphenyl)naphthalene
CID 123481845

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)inden-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)inden-1-one (CID 132849601) is 3-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)inden-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)inden-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)inden-1-one is CC(C)(C)c1ccc(C2=C(SC(F)(F)F)C(=O)c3ccccc32)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)inden-1-one?
The InChIKey is SMLMMRPBAISWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3OS/c1-19(2,3)13-10-8-12(9-11-13)16-14-6-4-5-7-15(14)17(24)18(16)25-20(21,22)23/h4-11H,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)inden-1-one?
3-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)inden-1-one has a molecular weight of 362.42 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)inden-1-one is sourced from PubChem (CID 132849601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).