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

C15H11ClF3NO2S — CID 55352283

IUPAC2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(SCc2cc(Cl)cc3c2OCOC3)nc1
InChIInChI=1S/C15H11ClF3NO2S/c16-12-3-9-6-21-8-22-14(9)10(4-12)7-23-13-2-1-11(5-20-13)15(17,18)19/h1-5H,6-8H2
InChIKeyARMRDKRRDBIGCZ-UHFFFAOYSA-N
MW361.77 g/mol
LogP4.91
Rot. Bonds3

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

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 55352283) has the molecular formula C15H11ClF3NO2S and a molecular weight of 361.77 g/mol. Its IUPAC name is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID55352283
Molecular FormulaC15H11ClF3NO2S
Molecular Weight361.77 g/mol
Exact Mass361.02
IUPAC Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(SCc2cc(Cl)cc3c2OCOC3)nc1
InChIInChI=1S/C15H11ClF3NO2S/c16-12-3-9-6-21-8-22-14(9)10(4-12)7-23-13-2-1-11(5-20-13)15(17,18)19/h1-5H,6-8H2
InChIKeyARMRDKRRDBIGCZ-UHFFFAOYSA-N
XLogP4.91
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.77
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine (CID 55352283) is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine is FC(F)(F)c1ccc(SCc2cc(Cl)cc3c2OCOC3)nc1.
What is the InChIKey of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is ARMRDKRRDBIGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO2S/c16-12-3-9-6-21-8-22-14(9)10(4-12)7-23-13-2-1-11(5-20-13)15(17,18)19/h1-5H,6-8H2.
What are the key properties of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 361.77 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 55352283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).