propyl 4-tert-butylsulfanylpiperidine-1-carboxylate

C13H25NO2S — CID 138468978

IUPACpropyl 4-tert-butylsulfanylpiperidine-1-carboxylate
SMILESCCCOC(=O)N1CCC(SC(C)(C)C)CC1
InChIInChI=1S/C13H25NO2S/c1-5-10-16-12(15)14-8-6-11(7-9-14)17-13(2,3)4/h11H,5-10H2,1-4H3
InChIKeyNPKHOFPPYSPDAP-UHFFFAOYSA-N
MW259.41 g/mol
LogP3.53
Rot. Bonds3

About propyl 4-tert-butylsulfanylpiperidine-1-carboxylate

propyl 4-tert-butylsulfanylpiperidine-1-carboxylate (PubChem CID 138468978) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is propyl 4-tert-butylsulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-tert-butylsulfanylpiperidine-1-carboxylate
PubChem CID138468978
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Namepropyl 4-tert-butylsulfanylpiperidine-1-carboxylate
SMILESCCCOC(=O)N1CCC(SC(C)(C)C)CC1
InChIInChI=1S/C13H25NO2S/c1-5-10-16-12(15)14-8-6-11(7-9-14)17-13(2,3)4/h11H,5-10H2,1-4H3
InChIKeyNPKHOFPPYSPDAP-UHFFFAOYSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl 4-tert-butylsulfanylpiperidine-1-carboxylate?
The IUPAC name of propyl 4-tert-butylsulfanylpiperidine-1-carboxylate (CID 138468978) is propyl 4-tert-butylsulfanylpiperidine-1-carboxylate.
What is the SMILES notation for propyl 4-tert-butylsulfanylpiperidine-1-carboxylate?
The canonical SMILES for propyl 4-tert-butylsulfanylpiperidine-1-carboxylate is CCCOC(=O)N1CCC(SC(C)(C)C)CC1.
What is the InChIKey of propyl 4-tert-butylsulfanylpiperidine-1-carboxylate?
The InChIKey is NPKHOFPPYSPDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-5-10-16-12(15)14-8-6-11(7-9-14)17-13(2,3)4/h11H,5-10H2,1-4H3.
What are the key properties of propyl 4-tert-butylsulfanylpiperidine-1-carboxylate?
propyl 4-tert-butylsulfanylpiperidine-1-carboxylate has a molecular weight of 259.41 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-tert-butylsulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 138468978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).