3-[(2,2-difluorospiro[2.4]heptan-6-yl)methylsulfanylmethyl]-6-methoxypyridazine

C14H18F2N2OS — CID 166274116

IUPAC3-[(2,2-difluorospiro[2.4]heptan-6-yl)methylsulfanylmethyl]-6-methoxypyridazine
SMILESCOc1ccc(CSCC2CCC3(C2)CC3(F)F)nn1
InChIInChI=1S/C14H18F2N2OS/c1-19-12-3-2-11(17-18-12)8-20-7-10-4-5-13(6-10)9-14(13,15)16/h2-3,10H,4-9H2,1H3
InChIKeyMWBQOENXXJYORQ-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.54
Rot. Bonds5

About 3-[(2,2-difluorospiro[2.4]heptan-6-yl)methylsulfanylmethyl]-6-methoxypyridazine

3-[(2,2-difluorospiro[2.4]heptan-6-yl)methylsulfanylmethyl]-6-methoxypyridazine (PubChem CID 166274116) has the molecular formula C14H18F2N2OS and a molecular weight of 300.37 g/mol. Its IUPAC name is 3-[(2,2-difluorospiro[2.4]heptan-6-yl)methylsulfanylmethyl]-6-methoxypyridazine.

Molecular Properties

Compound Name3-[(2,2-difluorospiro[2.4]heptan-6-yl)methylsulfanylmethyl]-6-methoxypyridazine
PubChem CID166274116
Molecular FormulaC14H18F2N2OS
Molecular Weight300.37 g/mol
Exact Mass300.11
IUPAC Name3-[(2,2-difluorospiro[2.4]heptan-6-yl)methylsulfanylmethyl]-6-methoxypyridazine
SMILESCOc1ccc(CSCC2CCC3(C2)CC3(F)F)nn1
InChIInChI=1S/C14H18F2N2OS/c1-19-12-3-2-11(17-18-12)8-20-7-10-4-5-13(6-10)9-14(13,15)16/h2-3,10H,4-9H2,1H3
InChIKeyMWBQOENXXJYORQ-UHFFFAOYSA-N
XLogP3.54
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluorospiro[2.4]heptan-6-yl)methylsulfanylmethyl]-6-methoxypyridazine?
The IUPAC name of 3-[(2,2-difluorospiro[2.4]heptan-6-yl)methylsulfanylmethyl]-6-methoxypyridazine (CID 166274116) is 3-[(2,2-difluorospiro[2.4]heptan-6-yl)methylsulfanylmethyl]-6-methoxypyridazine.
What is the SMILES notation for 3-[(2,2-difluorospiro[2.4]heptan-6-yl)methylsulfanylmethyl]-6-methoxypyridazine?
The canonical SMILES for 3-[(2,2-difluorospiro[2.4]heptan-6-yl)methylsulfanylmethyl]-6-methoxypyridazine is COc1ccc(CSCC2CCC3(C2)CC3(F)F)nn1.
What is the InChIKey of 3-[(2,2-difluorospiro[2.4]heptan-6-yl)methylsulfanylmethyl]-6-methoxypyridazine?
The InChIKey is MWBQOENXXJYORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2OS/c1-19-12-3-2-11(17-18-12)8-20-7-10-4-5-13(6-10)9-14(13,15)16/h2-3,10H,4-9H2,1H3.
What are the key properties of 3-[(2,2-difluorospiro[2.4]heptan-6-yl)methylsulfanylmethyl]-6-methoxypyridazine?
3-[(2,2-difluorospiro[2.4]heptan-6-yl)methylsulfanylmethyl]-6-methoxypyridazine has a molecular weight of 300.37 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluorospiro[2.4]heptan-6-yl)methylsulfanylmethyl]-6-methoxypyridazine is sourced from PubChem (CID 166274116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).