3-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridazine

C11H8BrClN2S — CID 104514338

IUPAC3-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridazine
SMILESClc1ccc(CSc2ccc(Br)cc2)nn1
InChIInChI=1S/C11H8BrClN2S/c12-8-1-4-10(5-2-8)16-7-9-3-6-11(13)15-14-9/h1-6H,7H2
InChIKeyAOUHZCDIZWLGCG-UHFFFAOYSA-N
MW315.62 g/mol
LogP4.18
Rot. Bonds3

About 3-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridazine

3-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridazine (PubChem CID 104514338) has the molecular formula C11H8BrClN2S and a molecular weight of 315.62 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridazine.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridazine
PubChem CID104514338
Molecular FormulaC11H8BrClN2S
Molecular Weight315.62 g/mol
Exact Mass313.93
IUPAC Name3-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridazine
SMILESClc1ccc(CSc2ccc(Br)cc2)nn1
InChIInChI=1S/C11H8BrClN2S/c12-8-1-4-10(5-2-8)16-7-9-3-6-11(13)15-14-9/h1-6H,7H2
InChIKeyAOUHZCDIZWLGCG-UHFFFAOYSA-N
XLogP4.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.62
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridazine?
The IUPAC name of 3-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridazine (CID 104514338) is 3-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridazine.
What is the SMILES notation for 3-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridazine?
The canonical SMILES for 3-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridazine is Clc1ccc(CSc2ccc(Br)cc2)nn1.
What is the InChIKey of 3-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridazine?
The InChIKey is AOUHZCDIZWLGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2S/c12-8-1-4-10(5-2-8)16-7-9-3-6-11(13)15-14-9/h1-6H,7H2.
What are the key properties of 3-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridazine?
3-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridazine has a molecular weight of 315.62 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridazine is sourced from PubChem (CID 104514338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).