2-[2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]isoindole-1,3-dione

C18H14F3NO2S — CID 55352381

IUPAC2-[2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSCc1ccccc1C(F)(F)F
InChIInChI=1S/C18H14F3NO2S/c19-18(20,21)15-8-4-1-5-12(15)11-25-10-9-22-16(23)13-6-2-3-7-14(13)17(22)24/h1-8H,9-11H2
InChIKeyPKHNHEVCOGSDRL-UHFFFAOYSA-N
MW365.38 g/mol
LogP4.23
Rot. Bonds5

About 2-[2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]isoindole-1,3-dione

2-[2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 55352381) has the molecular formula C18H14F3NO2S and a molecular weight of 365.38 g/mol. Its IUPAC name is 2-[2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]isoindole-1,3-dione
PubChem CID55352381
Molecular FormulaC18H14F3NO2S
Molecular Weight365.38 g/mol
Exact Mass365.07
IUPAC Name2-[2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSCc1ccccc1C(F)(F)F
InChIInChI=1S/C18H14F3NO2S/c19-18(20,21)15-8-4-1-5-12(15)11-25-10-9-22-16(23)13-6-2-3-7-14(13)17(22)24/h1-8H,9-11H2
InChIKeyPKHNHEVCOGSDRL-UHFFFAOYSA-N
XLogP4.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]isoindole-1,3-dione (CID 55352381) is 2-[2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCSCc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is PKHNHEVCOGSDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2S/c19-18(20,21)15-8-4-1-5-12(15)11-25-10-9-22-16(23)13-6-2-3-7-14(13)17(22)24/h1-8H,9-11H2.
What are the key properties of 2-[2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 365.38 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 55352381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).