tert-butyl 4-(4-chlorophenyl)sulfanylpiperidine-1-carboxylate

C16H22ClNO2S — CID 11034802

IUPACtert-butyl 4-(4-chlorophenyl)sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClNO2S/c1-16(2,3)20-15(19)18-10-8-14(9-11-18)21-13-6-4-12(17)5-7-13/h4-7,14H,8-11H2,1-3H3
InChIKeyFCEZOLHPNIBOHF-UHFFFAOYSA-N
MW327.88 g/mol
LogP4.83
Rot. Bonds2

About tert-butyl 4-(4-chlorophenyl)sulfanylpiperidine-1-carboxylate

tert-butyl 4-(4-chlorophenyl)sulfanylpiperidine-1-carboxylate (PubChem CID 11034802) has the molecular formula C16H22ClNO2S and a molecular weight of 327.88 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)sulfanylpiperidine-1-carboxylate
PubChem CID11034802
Molecular FormulaC16H22ClNO2S
Molecular Weight327.88 g/mol
Exact Mass327.11
IUPAC Nametert-butyl 4-(4-chlorophenyl)sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClNO2S/c1-16(2,3)20-15(19)18-10-8-14(9-11-18)21-13-6-4-12(17)5-7-13/h4-7,14H,8-11H2,1-3H3
InChIKeyFCEZOLHPNIBOHF-UHFFFAOYSA-N
XLogP4.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)sulfanylpiperidine-1-carboxylate (CID 11034802) is tert-butyl 4-(4-chlorophenyl)sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)sulfanylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Sc2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)sulfanylpiperidine-1-carboxylate?
The InChIKey is FCEZOLHPNIBOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2S/c1-16(2,3)20-15(19)18-10-8-14(9-11-18)21-13-6-4-12(17)5-7-13/h4-7,14H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(4-chlorophenyl)sulfanylpiperidine-1-carboxylate?
tert-butyl 4-(4-chlorophenyl)sulfanylpiperidine-1-carboxylate has a molecular weight of 327.88 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 11034802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).