6-[(6-chloropyridazin-3-yl)sulfanylmethyl]isoquinoline

C14H10ClN3S — CID 166360308

IUPAC6-[(6-chloropyridazin-3-yl)sulfanylmethyl]isoquinoline
SMILESClc1ccc(SCc2ccc3cnccc3c2)nn1
InChIInChI=1S/C14H10ClN3S/c15-13-3-4-14(18-17-13)19-9-10-1-2-12-8-16-6-5-11(12)7-10/h1-8H,9H2
InChIKeyRFCWBZBVWSTFAZ-UHFFFAOYSA-N
MW287.78 g/mol
LogP3.97
Rot. Bonds3

About 6-[(6-chloropyridazin-3-yl)sulfanylmethyl]isoquinoline

6-[(6-chloropyridazin-3-yl)sulfanylmethyl]isoquinoline (PubChem CID 166360308) has the molecular formula C14H10ClN3S and a molecular weight of 287.78 g/mol. Its IUPAC name is 6-[(6-chloropyridazin-3-yl)sulfanylmethyl]isoquinoline.

Molecular Properties

Compound Name6-[(6-chloropyridazin-3-yl)sulfanylmethyl]isoquinoline
PubChem CID166360308
Molecular FormulaC14H10ClN3S
Molecular Weight287.78 g/mol
Exact Mass287.03
IUPAC Name6-[(6-chloropyridazin-3-yl)sulfanylmethyl]isoquinoline
SMILESClc1ccc(SCc2ccc3cnccc3c2)nn1
InChIInChI=1S/C14H10ClN3S/c15-13-3-4-14(18-17-13)19-9-10-1-2-12-8-16-6-5-11(12)7-10/h1-8H,9H2
InChIKeyRFCWBZBVWSTFAZ-UHFFFAOYSA-N
XLogP3.97
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.78
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloropyridazin-3-yl)sulfanylmethyl]isoquinoline?
The IUPAC name of 6-[(6-chloropyridazin-3-yl)sulfanylmethyl]isoquinoline (CID 166360308) is 6-[(6-chloropyridazin-3-yl)sulfanylmethyl]isoquinoline.
What is the SMILES notation for 6-[(6-chloropyridazin-3-yl)sulfanylmethyl]isoquinoline?
The canonical SMILES for 6-[(6-chloropyridazin-3-yl)sulfanylmethyl]isoquinoline is Clc1ccc(SCc2ccc3cnccc3c2)nn1.
What is the InChIKey of 6-[(6-chloropyridazin-3-yl)sulfanylmethyl]isoquinoline?
The InChIKey is RFCWBZBVWSTFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3S/c15-13-3-4-14(18-17-13)19-9-10-1-2-12-8-16-6-5-11(12)7-10/h1-8H,9H2.
What are the key properties of 6-[(6-chloropyridazin-3-yl)sulfanylmethyl]isoquinoline?
6-[(6-chloropyridazin-3-yl)sulfanylmethyl]isoquinoline has a molecular weight of 287.78 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloropyridazin-3-yl)sulfanylmethyl]isoquinoline is sourced from PubChem (CID 166360308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).