tert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate

C17H25NO4S2 — CID 166132392

IUPACtert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H25NO4S2/c1-17(2,3)22-16(19)18-11-9-14(10-12-18)13-23-24(20,21)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3
InChIKeyLRGYEIFKNSBSBT-UHFFFAOYSA-N
MW371.52 g/mol
LogP3.76
Rot. Bonds4

About tert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate

tert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate (PubChem CID 166132392) has the molecular formula C17H25NO4S2 and a molecular weight of 371.52 g/mol. Its IUPAC name is tert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate
PubChem CID166132392
Molecular FormulaC17H25NO4S2
Molecular Weight371.52 g/mol
Exact Mass371.12
IUPAC Nametert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H25NO4S2/c1-17(2,3)22-16(19)18-11-9-14(10-12-18)13-23-24(20,21)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3
InChIKeyLRGYEIFKNSBSBT-UHFFFAOYSA-N
XLogP3.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate
CID 21087276
tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate
CID 166047373
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]piperidine-1-carboxylate
CID 113257732
tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate
CID 166066093
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate (CID 166132392) is tert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CSS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate?
The InChIKey is LRGYEIFKNSBSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S2/c1-17(2,3)22-16(19)18-11-9-14(10-12-18)13-23-24(20,21)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3.
What are the key properties of tert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate?
tert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate has a molecular weight of 371.52 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 166132392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).