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

C15H10ClF3N2O4S — CID 2419121

IUPAC3-chloro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1cc2c(c(CSc3ncc(C(F)(F)F)cc3Cl)c1)OCOC2
InChIInChI=1S/C15H10ClF3N2O4S/c16-12-3-10(15(17,18)19)4-20-14(12)26-6-9-2-11(21(22)23)1-8-5-24-7-25-13(8)9/h1-4H,5-7H2
InChIKeyHOLBAHDIRBIOHF-UHFFFAOYSA-N
MW406.77 g/mol
LogP4.82
Rot. Bonds4

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

3-chloro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 2419121) has the molecular formula C15H10ClF3N2O4S and a molecular weight of 406.77 g/mol. Its IUPAC name is 3-chloro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID2419121
Molecular FormulaC15H10ClF3N2O4S
Molecular Weight406.77 g/mol
Exact Mass406.00
IUPAC Name3-chloro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1cc2c(c(CSc3ncc(C(F)(F)F)cc3Cl)c1)OCOC2
InChIInChI=1S/C15H10ClF3N2O4S/c16-12-3-10(15(17,18)19)4-20-14(12)26-6-9-2-11(21(22)23)1-8-5-24-7-25-13(8)9/h1-4H,5-7H2
InChIKeyHOLBAHDIRBIOHF-UHFFFAOYSA-N
XLogP4.82
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.77
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyliminomethyl]-4-nitrophenolate
CID 7666798
2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 41481015
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium
CID 47124494
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 55352283
3-chloro-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine
CID 60391476
3-chloro-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 122131919
3-chloro-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 122157518
5-chloro-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfonyl]pyridine
CID 122159071
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]ethanamine
CID 167795540
2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium
CID 4842190
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium
CID 8605455
N-cyclohexyl-N-methyl-6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine-3-sulfonamide
CID 18776358

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine (CID 2419121) is 3-chloro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine is O=[N+]([O-])c1cc2c(c(CSc3ncc(C(F)(F)F)cc3Cl)c1)OCOC2.
What is the InChIKey of 3-chloro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is HOLBAHDIRBIOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O4S/c16-12-3-10(15(17,18)19)4-20-14(12)26-6-9-2-11(21(22)23)1-8-5-24-7-25-13(8)9/h1-4H,5-7H2.
What are the key properties of 3-chloro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
3-chloro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 406.77 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 2419121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).