tert-butyl 2-[(6-chloropyridazin-3-yl)sulfanylmethyl]piperidine-1-carboxylate

C15H22ClN3O2S — CID 71302262

IUPACtert-butyl 2-[(6-chloropyridazin-3-yl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CSc1ccc(Cl)nn1
InChIInChI=1S/C15H22ClN3O2S/c1-15(2,3)21-14(20)19-9-5-4-6-11(19)10-22-13-8-7-12(16)17-18-13/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyNWOZMYUPGYLSOV-UHFFFAOYSA-N
MW343.88 g/mol
LogP4.01
Rot. Bonds3

About tert-butyl 2-[(6-chloropyridazin-3-yl)sulfanylmethyl]piperidine-1-carboxylate

tert-butyl 2-[(6-chloropyridazin-3-yl)sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 71302262) has the molecular formula C15H22ClN3O2S and a molecular weight of 343.88 g/mol. Its IUPAC name is tert-butyl 2-[(6-chloropyridazin-3-yl)sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(6-chloropyridazin-3-yl)sulfanylmethyl]piperidine-1-carboxylate
PubChem CID71302262
Molecular FormulaC15H22ClN3O2S
Molecular Weight343.88 g/mol
Exact Mass343.11
IUPAC Nametert-butyl 2-[(6-chloropyridazin-3-yl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CSc1ccc(Cl)nn1
InChIInChI=1S/C15H22ClN3O2S/c1-15(2,3)21-14(20)19-9-5-4-6-11(19)10-22-13-8-7-12(16)17-18-13/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyNWOZMYUPGYLSOV-UHFFFAOYSA-N
XLogP4.01
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6-chloropyridazin-3-yl)sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(6-chloropyridazin-3-yl)sulfanylmethyl]piperidine-1-carboxylate (CID 71302262) is tert-butyl 2-[(6-chloropyridazin-3-yl)sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(6-chloropyridazin-3-yl)sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(6-chloropyridazin-3-yl)sulfanylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CSc1ccc(Cl)nn1.
What is the InChIKey of tert-butyl 2-[(6-chloropyridazin-3-yl)sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is NWOZMYUPGYLSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2S/c1-15(2,3)21-14(20)19-9-5-4-6-11(19)10-22-13-8-7-12(16)17-18-13/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of tert-butyl 2-[(6-chloropyridazin-3-yl)sulfanylmethyl]piperidine-1-carboxylate?
tert-butyl 2-[(6-chloropyridazin-3-yl)sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 343.88 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6-chloropyridazin-3-yl)sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71302262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).