pyridazin-3-ylmethanethiol

C5H6N2S — CID 18411569

IUPACpyridazin-3-ylmethanethiol
SMILESSCc1cccnn1
InChIInChI=1S/C5H6N2S/c8-4-5-2-1-3-6-7-5/h1-3,8H,4H2
InChIKeyAEWZUSYDJGDMPQ-UHFFFAOYSA-N
MW126.18 g/mol
LogP0.91
Rot. Bonds1

About pyridazin-3-ylmethanethiol

pyridazin-3-ylmethanethiol (PubChem CID 18411569) has the molecular formula C5H6N2S and a molecular weight of 126.18 g/mol. Its IUPAC name is pyridazin-3-ylmethanethiol.

Molecular Properties

Compound Namepyridazin-3-ylmethanethiol
PubChem CID18411569
Molecular FormulaC5H6N2S
Molecular Weight126.18 g/mol
Exact Mass126.03
IUPAC Namepyridazin-3-ylmethanethiol
SMILESSCc1cccnn1
InChIInChI=1S/C5H6N2S/c8-4-5-2-1-3-6-7-5/h1-3,8H,4H2
InChIKeyAEWZUSYDJGDMPQ-UHFFFAOYSA-N
XLogP0.91
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridazin-3-ylmethanethiol?
The IUPAC name of pyridazin-3-ylmethanethiol (CID 18411569) is pyridazin-3-ylmethanethiol.
What is the SMILES notation for pyridazin-3-ylmethanethiol?
The canonical SMILES for pyridazin-3-ylmethanethiol is SCc1cccnn1.
What is the InChIKey of pyridazin-3-ylmethanethiol?
The InChIKey is AEWZUSYDJGDMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2S/c8-4-5-2-1-3-6-7-5/h1-3,8H,4H2.
What are the key properties of pyridazin-3-ylmethanethiol?
pyridazin-3-ylmethanethiol has a molecular weight of 126.18 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridazin-3-ylmethanethiol is sourced from PubChem (CID 18411569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).