4-(6-chloropyridazin-3-yl)-1,4-thiazepane

C9H12ClN3S — CID 61423484

IUPAC4-(6-chloropyridazin-3-yl)-1,4-thiazepane
SMILESClc1ccc(N2CCCSCC2)nn1
InChIInChI=1S/C9H12ClN3S/c10-8-2-3-9(12-11-8)13-4-1-6-14-7-5-13/h2-3H,1,4-7H2
InChIKeyFUKKPTFCCJGWDS-UHFFFAOYSA-N
MW229.74 g/mol
LogP2.07
Rot. Bonds1

About 4-(6-chloropyridazin-3-yl)-1,4-thiazepane

4-(6-chloropyridazin-3-yl)-1,4-thiazepane (PubChem CID 61423484) has the molecular formula C9H12ClN3S and a molecular weight of 229.74 g/mol. Its IUPAC name is 4-(6-chloropyridazin-3-yl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(6-chloropyridazin-3-yl)-1,4-thiazepane
PubChem CID61423484
Molecular FormulaC9H12ClN3S
Molecular Weight229.74 g/mol
Exact Mass229.04
IUPAC Name4-(6-chloropyridazin-3-yl)-1,4-thiazepane
SMILESClc1ccc(N2CCCSCC2)nn1
InChIInChI=1S/C9H12ClN3S/c10-8-2-3-9(12-11-8)13-4-1-6-14-7-5-13/h2-3H,1,4-7H2
InChIKeyFUKKPTFCCJGWDS-UHFFFAOYSA-N
XLogP2.07
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.74
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[6-(chloromethyl)pyridazin-3-yl]-1,4-thiazepane
CID 61419469
[6-(1,4-thiazepan-4-yl)pyridazin-3-yl]methanol
CID 61419204
4-(6-methylpyridazin-3-yl)thiomorpholine
CID 143735554
1-(6-chloropyridazin-3-yl)azepan-4-ol
CID 130608611
7,13-bis(6-chloropyridazin-3-yl)-1,4,10-trioxa-7,13-diazacyclopentadecane
CID 15123395
[3-chloro-6-(1,4-thiazepan-4-yl)-2-pyridinyl]methanol
CID 61419845
3-chloro-6-(4-propan-2-ylpiperazin-1-yl)pyridazine
CID 20823118
(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-amine
CID 86318137
6-(1,4-thiazepan-4-yl)pyridine-3-carbaldehyde
CID 80638677
3-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyridazine
CID 55025868
3-chloro-6-(4-methoxypiperidin-1-yl)pyridazine
CID 43216589
3-chloro-6-(4-propylpiperazin-1-yl)pyridazine
CID 43090208

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloropyridazin-3-yl)-1,4-thiazepane?
The IUPAC name of 4-(6-chloropyridazin-3-yl)-1,4-thiazepane (CID 61423484) is 4-(6-chloropyridazin-3-yl)-1,4-thiazepane.
What is the SMILES notation for 4-(6-chloropyridazin-3-yl)-1,4-thiazepane?
The canonical SMILES for 4-(6-chloropyridazin-3-yl)-1,4-thiazepane is Clc1ccc(N2CCCSCC2)nn1.
What is the InChIKey of 4-(6-chloropyridazin-3-yl)-1,4-thiazepane?
The InChIKey is FUKKPTFCCJGWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3S/c10-8-2-3-9(12-11-8)13-4-1-6-14-7-5-13/h2-3H,1,4-7H2.
What are the key properties of 4-(6-chloropyridazin-3-yl)-1,4-thiazepane?
4-(6-chloropyridazin-3-yl)-1,4-thiazepane has a molecular weight of 229.74 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloropyridazin-3-yl)-1,4-thiazepane is sourced from PubChem (CID 61423484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).