3-(2-ethenyl-4,6-dimethylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanyloctan-2-yl]oxane-2,4-dione

C30H35F3O3S — CID 123430183

IUPAC3-(2-ethenyl-4,6-dimethylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanyloctan-2-yl]oxane-2,4-dione
SMILESC=Cc1cc(C)cc(C)c1C1C(=O)CC(C(CCCCCC)CSc2ccc(C(F)(F)F)cc2)OC1=O
InChIInChI=1S/C30H35F3O3S/c1-5-7-8-9-10-22(18-37-24-13-11-23(12-14-24)30(31,32)33)26-17-25(34)28(29(35)36-26)27-20(4)15-19(3)16-21(27)6-2/h6,11-16,22,26,28H,2,5,7-10,17-18H2,1,3-4H3
InChIKeyIPVVKMUXHTZPSP-UHFFFAOYSA-N
MW532.67 g/mol
LogP8.31
Rot. Bonds11

About 3-(2-ethenyl-4,6-dimethylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanyloctan-2-yl]oxane-2,4-dione

3-(2-ethenyl-4,6-dimethylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanyloctan-2-yl]oxane-2,4-dione (PubChem CID 123430183) has the molecular formula C30H35F3O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is 3-(2-ethenyl-4,6-dimethylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanyloctan-2-yl]oxane-2,4-dione.

Molecular Properties

Compound Name3-(2-ethenyl-4,6-dimethylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanyloctan-2-yl]oxane-2,4-dione
PubChem CID123430183
Molecular FormulaC30H35F3O3S
Molecular Weight532.67 g/mol
Exact Mass532.23
IUPAC Name3-(2-ethenyl-4,6-dimethylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanyloctan-2-yl]oxane-2,4-dione
SMILESC=Cc1cc(C)cc(C)c1C1C(=O)CC(C(CCCCCC)CSc2ccc(C(F)(F)F)cc2)OC1=O
InChIInChI=1S/C30H35F3O3S/c1-5-7-8-9-10-22(18-37-24-13-11-23(12-14-24)30(31,32)33)26-17-25(34)28(29(35)36-26)27-20(4)15-19(3)16-21(27)6-2/h6,11-16,22,26,28H,2,5,7-10,17-18H2,1,3-4H3
InChIKeyIPVVKMUXHTZPSP-UHFFFAOYSA-N
XLogP8.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethenyl-4,6-dimethylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanyloctan-2-yl]oxane-2,4-dione?
The IUPAC name of 3-(2-ethenyl-4,6-dimethylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanyloctan-2-yl]oxane-2,4-dione (CID 123430183) is 3-(2-ethenyl-4,6-dimethylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanyloctan-2-yl]oxane-2,4-dione.
What is the SMILES notation for 3-(2-ethenyl-4,6-dimethylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanyloctan-2-yl]oxane-2,4-dione?
The canonical SMILES for 3-(2-ethenyl-4,6-dimethylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanyloctan-2-yl]oxane-2,4-dione is C=Cc1cc(C)cc(C)c1C1C(=O)CC(C(CCCCCC)CSc2ccc(C(F)(F)F)cc2)OC1=O.
What is the InChIKey of 3-(2-ethenyl-4,6-dimethylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanyloctan-2-yl]oxane-2,4-dione?
The InChIKey is IPVVKMUXHTZPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3O3S/c1-5-7-8-9-10-22(18-37-24-13-11-23(12-14-24)30(31,32)33)26-17-25(34)28(29(35)36-26)27-20(4)15-19(3)16-21(27)6-2/h6,11-16,22,26,28H,2,5,7-10,17-18H2,1,3-4H3.
What are the key properties of 3-(2-ethenyl-4,6-dimethylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanyloctan-2-yl]oxane-2,4-dione?
3-(2-ethenyl-4,6-dimethylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanyloctan-2-yl]oxane-2,4-dione has a molecular weight of 532.67 g/mol, XLogP of 8.31, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethenyl-4,6-dimethylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanyloctan-2-yl]oxane-2,4-dione is sourced from PubChem (CID 123430183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).