3-(benzylsulfanylmethyl)-6-chloropyridazine

C12H11ClN2S — CID 104514301

IUPAC3-(benzylsulfanylmethyl)-6-chloropyridazine
SMILESClc1ccc(CSCc2ccccc2)nn1
InChIInChI=1S/C12H11ClN2S/c13-12-7-6-11(14-15-12)9-16-8-10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyOLJMHFVXCLNOBH-UHFFFAOYSA-N
MW250.75 g/mol
LogP3.56
Rot. Bonds4

About 3-(benzylsulfanylmethyl)-6-chloropyridazine

3-(benzylsulfanylmethyl)-6-chloropyridazine (PubChem CID 104514301) has the molecular formula C12H11ClN2S and a molecular weight of 250.75 g/mol. Its IUPAC name is 3-(benzylsulfanylmethyl)-6-chloropyridazine.

Molecular Properties

Compound Name3-(benzylsulfanylmethyl)-6-chloropyridazine
PubChem CID104514301
Molecular FormulaC12H11ClN2S
Molecular Weight250.75 g/mol
Exact Mass250.03
IUPAC Name3-(benzylsulfanylmethyl)-6-chloropyridazine
SMILESClc1ccc(CSCc2ccccc2)nn1
InChIInChI=1S/C12H11ClN2S/c13-12-7-6-11(14-15-12)9-16-8-10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyOLJMHFVXCLNOBH-UHFFFAOYSA-N
XLogP3.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfanylmethyl)-6-chloropyridazine?
The IUPAC name of 3-(benzylsulfanylmethyl)-6-chloropyridazine (CID 104514301) is 3-(benzylsulfanylmethyl)-6-chloropyridazine.
What is the SMILES notation for 3-(benzylsulfanylmethyl)-6-chloropyridazine?
The canonical SMILES for 3-(benzylsulfanylmethyl)-6-chloropyridazine is Clc1ccc(CSCc2ccccc2)nn1.
What is the InChIKey of 3-(benzylsulfanylmethyl)-6-chloropyridazine?
The InChIKey is OLJMHFVXCLNOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S/c13-12-7-6-11(14-15-12)9-16-8-10-4-2-1-3-5-10/h1-7H,8-9H2.
What are the key properties of 3-(benzylsulfanylmethyl)-6-chloropyridazine?
3-(benzylsulfanylmethyl)-6-chloropyridazine has a molecular weight of 250.75 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfanylmethyl)-6-chloropyridazine is sourced from PubChem (CID 104514301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).