4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-sulfanylpiperidine

C24H45NO2S — CID 142146404

IUPAC4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-sulfanylpiperidine
SMILESCCC1(C)CC(OC2CCCCC2)(OC2CCCCC2)C(C)C(C)(CC)N1S
InChIInChI=1S/C24H45NO2S/c1-6-22(4)18-24(26-20-14-10-8-11-15-20,27-21-16-12-9-13-17-21)19(3)23(5,7-2)25(22)28/h19-21,28H,6-18H2,1-5H3
InChIKeyLMOGQIPAWGUYQV-UHFFFAOYSA-N
MW411.70 g/mol
LogP6.91
Rot. Bonds6

About 4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-sulfanylpiperidine

4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-sulfanylpiperidine (PubChem CID 142146404) has the molecular formula C24H45NO2S and a molecular weight of 411.70 g/mol. Its IUPAC name is 4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-sulfanylpiperidine.

Molecular Properties

Compound Name4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-sulfanylpiperidine
PubChem CID142146404
Molecular FormulaC24H45NO2S
Molecular Weight411.70 g/mol
Exact Mass411.32
IUPAC Name4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-sulfanylpiperidine
SMILESCCC1(C)CC(OC2CCCCC2)(OC2CCCCC2)C(C)C(C)(CC)N1S
InChIInChI=1S/C24H45NO2S/c1-6-22(4)18-24(26-20-14-10-8-11-15-20,27-21-16-12-9-13-17-21)19(3)23(5,7-2)25(22)28/h19-21,28H,6-18H2,1-5H3
InChIKeyLMOGQIPAWGUYQV-UHFFFAOYSA-N
XLogP6.91
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.70
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-sulfanylpiperidine?
The IUPAC name of 4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-sulfanylpiperidine (CID 142146404) is 4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-sulfanylpiperidine.
What is the SMILES notation for 4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-sulfanylpiperidine?
The canonical SMILES for 4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-sulfanylpiperidine is CCC1(C)CC(OC2CCCCC2)(OC2CCCCC2)C(C)C(C)(CC)N1S.
What is the InChIKey of 4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-sulfanylpiperidine?
The InChIKey is LMOGQIPAWGUYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO2S/c1-6-22(4)18-24(26-20-14-10-8-11-15-20,27-21-16-12-9-13-17-21)19(3)23(5,7-2)25(22)28/h19-21,28H,6-18H2,1-5H3.
What are the key properties of 4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-sulfanylpiperidine?
4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-sulfanylpiperidine has a molecular weight of 411.70 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-sulfanylpiperidine is sourced from PubChem (CID 142146404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).