tert-butyl 4-acetylsulfanylpiperidine-1-carboxylate

C12H21NO3S — CID 22494773

IUPACtert-butyl 4-acetylsulfanylpiperidine-1-carboxylate
SMILESCC(=O)SC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H21NO3S/c1-9(14)17-10-5-7-13(8-6-10)11(15)16-12(2,3)4/h10H,5-8H2,1-4H3
InChIKeySJAKIGKVIJINMY-UHFFFAOYSA-N
MW259.37 g/mol
LogP2.67
Rot. Bonds1

About tert-butyl 4-acetylsulfanylpiperidine-1-carboxylate

tert-butyl 4-acetylsulfanylpiperidine-1-carboxylate (PubChem CID 22494773) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is tert-butyl 4-acetylsulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-acetylsulfanylpiperidine-1-carboxylate
PubChem CID22494773
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Nametert-butyl 4-acetylsulfanylpiperidine-1-carboxylate
SMILESCC(=O)SC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H21NO3S/c1-9(14)17-10-5-7-13(8-6-10)11(15)16-12(2,3)4/h10H,5-8H2,1-4H3
InChIKeySJAKIGKVIJINMY-UHFFFAOYSA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetylsulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-acetylsulfanylpiperidine-1-carboxylate (CID 22494773) is tert-butyl 4-acetylsulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-acetylsulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-acetylsulfanylpiperidine-1-carboxylate is CC(=O)SC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-acetylsulfanylpiperidine-1-carboxylate?
The InChIKey is SJAKIGKVIJINMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-9(14)17-10-5-7-13(8-6-10)11(15)16-12(2,3)4/h10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-acetylsulfanylpiperidine-1-carboxylate?
tert-butyl 4-acetylsulfanylpiperidine-1-carboxylate has a molecular weight of 259.37 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetylsulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 22494773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).