4-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]cyclohexane-1,3-dione

C25H22F3NO3S2 — CID 159383067

IUPAC4-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESO=C1CCC(N2Cc3cc(CCC(=S)Cc4ccc(SC(F)(F)F)cc4)ccc3C2=O)C(=O)C1
InChIInChI=1S/C25H22F3NO3S2/c26-25(27,28)34-20-7-2-16(3-8-20)12-19(33)6-1-15-4-9-21-17(11-15)14-29(24(21)32)22-10-5-18(30)13-23(22)31/h2-4,7-9,11,22H,1,5-6,10,12-14H2
InChIKeyLLDRNCPXXTYTBC-UHFFFAOYSA-N
MW505.58 g/mol
LogP5.49
Rot. Bonds7

About 4-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 159383067) has the molecular formula C25H22F3NO3S2 and a molecular weight of 505.58 g/mol. Its IUPAC name is 4-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]cyclohexane-1,3-dione
PubChem CID159383067
Molecular FormulaC25H22F3NO3S2
Molecular Weight505.58 g/mol
Exact Mass505.10
IUPAC Name4-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESO=C1CCC(N2Cc3cc(CCC(=S)Cc4ccc(SC(F)(F)F)cc4)ccc3C2=O)C(=O)C1
InChIInChI=1S/C25H22F3NO3S2/c26-25(27,28)34-20-7-2-16(3-8-20)12-19(33)6-1-15-4-9-21-17(11-15)14-29(24(21)32)22-10-5-18(30)13-23(22)31/h2-4,7-9,11,22H,1,5-6,10,12-14H2
InChIKeyLLDRNCPXXTYTBC-UHFFFAOYSA-N
XLogP5.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 152811817
4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58079373
4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 157163925
4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 157173476
3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 158611646
N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-propan-2-yl-2-pyridinyl)acetamide
CID 157339090
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one
CID 157340560
1-(3-chloro-4-methylphenyl)-3-[[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea
CID 157208119
4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione
CID 158282568
tert-butyl N-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate
CID 174152505
3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 157417457
7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]heptanoic acid
CID 155177635

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 159383067) is 4-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CCC(N2Cc3cc(CCC(=S)Cc4ccc(SC(F)(F)F)cc4)ccc3C2=O)C(=O)C1.
What is the InChIKey of 4-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The InChIKey is LLDRNCPXXTYTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO3S2/c26-25(27,28)34-20-7-2-16(3-8-20)12-19(33)6-1-15-4-9-21-17(11-15)14-29(24(21)32)22-10-5-18(30)13-23(22)31/h2-4,7-9,11,22H,1,5-6,10,12-14H2.
What are the key properties of 4-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]cyclohexane-1,3-dione?
4-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 505.58 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 159383067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).