tert-butyl 4-(2-phenylsulfanylphenyl)piperidine-1-carboxylate

C22H27NO2S — CID 70884227

IUPACtert-butyl 4-(2-phenylsulfanylphenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccccc2Sc2ccccc2)CC1
InChIInChI=1S/C22H27NO2S/c1-22(2,3)25-21(24)23-15-13-17(14-16-23)19-11-7-8-12-20(19)26-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3
InChIKeyXSPPATAZPGCLRD-UHFFFAOYSA-N
MW369.53 g/mol
LogP5.95
Rot. Bonds3

About tert-butyl 4-(2-phenylsulfanylphenyl)piperidine-1-carboxylate

tert-butyl 4-(2-phenylsulfanylphenyl)piperidine-1-carboxylate (PubChem CID 70884227) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is tert-butyl 4-(2-phenylsulfanylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-phenylsulfanylphenyl)piperidine-1-carboxylate
PubChem CID70884227
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Nametert-butyl 4-(2-phenylsulfanylphenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccccc2Sc2ccccc2)CC1
InChIInChI=1S/C22H27NO2S/c1-22(2,3)25-21(24)23-15-13-17(14-16-23)19-11-7-8-12-20(19)26-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3
InChIKeyXSPPATAZPGCLRD-UHFFFAOYSA-N
XLogP5.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-phenylsulfanylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-phenylsulfanylphenyl)piperidine-1-carboxylate (CID 70884227) is tert-butyl 4-(2-phenylsulfanylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-phenylsulfanylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-phenylsulfanylphenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccccc2Sc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(2-phenylsulfanylphenyl)piperidine-1-carboxylate?
The InChIKey is XSPPATAZPGCLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-22(2,3)25-21(24)23-15-13-17(14-16-23)19-11-7-8-12-20(19)26-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3.
What are the key properties of tert-butyl 4-(2-phenylsulfanylphenyl)piperidine-1-carboxylate?
tert-butyl 4-(2-phenylsulfanylphenyl)piperidine-1-carboxylate has a molecular weight of 369.53 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-phenylsulfanylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 70884227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).