3-chloro-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine

C15H10Cl2F3NO2S — CID 122157518

IUPAC3-chloro-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cnc(SCc2cc(Cl)cc3c2OCOC3)c(Cl)c1
InChIInChI=1S/C15H10Cl2F3NO2S/c16-11-1-8-5-22-7-23-13(8)9(2-11)6-24-14-12(17)3-10(4-21-14)15(18,19)20/h1-4H,5-7H2
InChIKeyFUIRZKOVZLTMQI-UHFFFAOYSA-N
MW396.22 g/mol
LogP5.57
Rot. Bonds3

About 3-chloro-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine

3-chloro-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 122157518) has the molecular formula C15H10Cl2F3NO2S and a molecular weight of 396.22 g/mol. Its IUPAC name is 3-chloro-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID122157518
Molecular FormulaC15H10Cl2F3NO2S
Molecular Weight396.22 g/mol
Exact Mass394.98
IUPAC Name3-chloro-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cnc(SCc2cc(Cl)cc3c2OCOC3)c(Cl)c1
InChIInChI=1S/C15H10Cl2F3NO2S/c16-11-1-8-5-22-7-23-13(8)9(2-11)6-24-14-12(17)3-10(4-21-14)15(18,19)20/h1-4H,5-7H2
InChIKeyFUIRZKOVZLTMQI-UHFFFAOYSA-N
XLogP5.57
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.22
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine (CID 122157518) is 3-chloro-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine is FC(F)(F)c1cnc(SCc2cc(Cl)cc3c2OCOC3)c(Cl)c1.
What is the InChIKey of 3-chloro-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is FUIRZKOVZLTMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F3NO2S/c16-11-1-8-5-22-7-23-13(8)9(2-11)6-24-14-12(17)3-10(4-21-14)15(18,19)20/h1-4H,5-7H2.
What are the key properties of 3-chloro-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
3-chloro-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 396.22 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 122157518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).