benzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate

C23H35NO2S2 — CID 167631664

IUPACbenzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CCSSCCC2CCCCC2)CC1
InChIInChI=1S/C23H35NO2S2/c25-23(26-19-22-9-5-2-6-10-22)24-15-11-21(12-16-24)14-18-28-27-17-13-20-7-3-1-4-8-20/h2,5-6,9-10,20-21H,1,3-4,7-8,11-19H2
InChIKeyNWUUSKBUZQJPRB-UHFFFAOYSA-N
MW421.67 g/mol
LogP6.78
Rot. Bonds9

About benzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate

benzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate (PubChem CID 167631664) has the molecular formula C23H35NO2S2 and a molecular weight of 421.67 g/mol. Its IUPAC name is benzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate
PubChem CID167631664
Molecular FormulaC23H35NO2S2
Molecular Weight421.67 g/mol
Exact Mass421.21
IUPAC Namebenzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CCSSCCC2CCCCC2)CC1
InChIInChI=1S/C23H35NO2S2/c25-23(26-19-22-9-5-2-6-10-22)24-15-11-21(12-16-24)14-18-28-27-17-13-20-7-3-1-4-8-20/h2,5-6,9-10,20-21H,1,3-4,7-8,11-19H2
InChIKeyNWUUSKBUZQJPRB-UHFFFAOYSA-N
XLogP6.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate
CID 167619459
benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate
CID 146241929
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate
CID 18969275
benzyl 4-(3-oxo-3-phenylpropyl)piperidine-1-carboxylate
CID 18187454
benzyl 4-[(cyclohexylamino)methyl]piperidine-1-carboxylate
CID 170459943
benzyl 4-(3-hydrazinyl-3-oxopropyl)piperidine-1-carboxylate
CID 11335745
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-(5-bromopentyl)piperidine-1-carboxylate
CID 58306239
benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate
CID 171485073

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate (CID 167631664) is benzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(CCSSCCC2CCCCC2)CC1.
What is the InChIKey of benzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate?
The InChIKey is NWUUSKBUZQJPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO2S2/c25-23(26-19-22-9-5-2-6-10-22)24-15-11-21(12-16-24)14-18-28-27-17-13-20-7-3-1-4-8-20/h2,5-6,9-10,20-21H,1,3-4,7-8,11-19H2.
What are the key properties of benzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate?
benzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate has a molecular weight of 421.67 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167631664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).