2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione

C15H8ClF3N2O2S — CID 8852189

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H8ClF3N2O2S/c16-11-5-8(15(17,18)19)6-20-12(11)24-7-21-13(22)9-3-1-2-4-10(9)14(21)23/h1-6H,7H2
InChIKeyUQPJZJDCYCNCTB-UHFFFAOYSA-N
MW372.76 g/mol
LogP4.10
Rot. Bonds3

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione (PubChem CID 8852189) has the molecular formula C15H8ClF3N2O2S and a molecular weight of 372.76 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione
PubChem CID8852189
Molecular FormulaC15H8ClF3N2O2S
Molecular Weight372.76 g/mol
Exact Mass371.99
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H8ClF3N2O2S/c16-11-5-8(15(17,18)19)6-20-12(11)24-7-21-13(22)9-3-1-2-4-10(9)14(21)23/h1-6H,7H2
InChIKeyUQPJZJDCYCNCTB-UHFFFAOYSA-N
XLogP4.10
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione (CID 8852189) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CSc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is UQPJZJDCYCNCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF3N2O2S/c16-11-5-8(15(17,18)19)6-20-12(11)24-7-21-13(22)9-3-1-2-4-10(9)14(21)23/h1-6H,7H2.
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 372.76 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 8852189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).