3-[(6-chloropyridazin-3-yl)methylsulfanyl]phenol

C11H9ClN2OS — CID 104590024

IUPAC3-[(6-chloropyridazin-3-yl)methylsulfanyl]phenol
SMILESOc1cccc(SCc2ccc(Cl)nn2)c1
InChIInChI=1S/C11H9ClN2OS/c12-11-5-4-8(13-14-11)7-16-10-3-1-2-9(15)6-10/h1-6,15H,7H2
InChIKeyRATOQPJYDGJNNI-UHFFFAOYSA-N
MW252.73 g/mol
LogP3.13
Rot. Bonds3

About 3-[(6-chloropyridazin-3-yl)methylsulfanyl]phenol

3-[(6-chloropyridazin-3-yl)methylsulfanyl]phenol (PubChem CID 104590024) has the molecular formula C11H9ClN2OS and a molecular weight of 252.73 g/mol. Its IUPAC name is 3-[(6-chloropyridazin-3-yl)methylsulfanyl]phenol.

Molecular Properties

Compound Name3-[(6-chloropyridazin-3-yl)methylsulfanyl]phenol
PubChem CID104590024
Molecular FormulaC11H9ClN2OS
Molecular Weight252.73 g/mol
Exact Mass252.01
IUPAC Name3-[(6-chloropyridazin-3-yl)methylsulfanyl]phenol
SMILESOc1cccc(SCc2ccc(Cl)nn2)c1
InChIInChI=1S/C11H9ClN2OS/c12-11-5-4-8(13-14-11)7-16-10-3-1-2-9(15)6-10/h1-6,15H,7H2
InChIKeyRATOQPJYDGJNNI-UHFFFAOYSA-N
XLogP3.13
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.73
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloropyridazin-3-yl)methylsulfanyl]phenol?
The IUPAC name of 3-[(6-chloropyridazin-3-yl)methylsulfanyl]phenol (CID 104590024) is 3-[(6-chloropyridazin-3-yl)methylsulfanyl]phenol.
What is the SMILES notation for 3-[(6-chloropyridazin-3-yl)methylsulfanyl]phenol?
The canonical SMILES for 3-[(6-chloropyridazin-3-yl)methylsulfanyl]phenol is Oc1cccc(SCc2ccc(Cl)nn2)c1.
What is the InChIKey of 3-[(6-chloropyridazin-3-yl)methylsulfanyl]phenol?
The InChIKey is RATOQPJYDGJNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2OS/c12-11-5-4-8(13-14-11)7-16-10-3-1-2-9(15)6-10/h1-6,15H,7H2.
What are the key properties of 3-[(6-chloropyridazin-3-yl)methylsulfanyl]phenol?
3-[(6-chloropyridazin-3-yl)methylsulfanyl]phenol has a molecular weight of 252.73 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloropyridazin-3-yl)methylsulfanyl]phenol is sourced from PubChem (CID 104590024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).