4-[1-(thietan-2-yl)ethyl]-1-(2,2,4-trimethylpentyl)piperidine

C18H35NS — CID 134317870

IUPAC4-[1-(thietan-2-yl)ethyl]-1-(2,2,4-trimethylpentyl)piperidine
SMILESCC(C)CC(C)(C)CN1CCC(C(C)C2CCS2)CC1
InChIInChI=1S/C18H35NS/c1-14(2)12-18(4,5)13-19-9-6-16(7-10-19)15(3)17-8-11-20-17/h14-17H,6-13H2,1-5H3
InChIKeyAQMZAFLHPZUQOH-UHFFFAOYSA-N
MW297.55 g/mol
LogP4.91
Rot. Bonds6

About 4-[1-(thietan-2-yl)ethyl]-1-(2,2,4-trimethylpentyl)piperidine

4-[1-(thietan-2-yl)ethyl]-1-(2,2,4-trimethylpentyl)piperidine (PubChem CID 134317870) has the molecular formula C18H35NS and a molecular weight of 297.55 g/mol. Its IUPAC name is 4-[1-(thietan-2-yl)ethyl]-1-(2,2,4-trimethylpentyl)piperidine.

Molecular Properties

Compound Name4-[1-(thietan-2-yl)ethyl]-1-(2,2,4-trimethylpentyl)piperidine
PubChem CID134317870
Molecular FormulaC18H35NS
Molecular Weight297.55 g/mol
Exact Mass297.25
IUPAC Name4-[1-(thietan-2-yl)ethyl]-1-(2,2,4-trimethylpentyl)piperidine
SMILESCC(C)CC(C)(C)CN1CCC(C(C)C2CCS2)CC1
InChIInChI=1S/C18H35NS/c1-14(2)12-18(4,5)13-19-9-6-16(7-10-19)15(3)17-8-11-20-17/h14-17H,6-13H2,1-5H3
InChIKeyAQMZAFLHPZUQOH-UHFFFAOYSA-N
XLogP4.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(thietan-2-yl)ethyl]-1-(2,2,4-trimethylpentyl)piperidine?
The IUPAC name of 4-[1-(thietan-2-yl)ethyl]-1-(2,2,4-trimethylpentyl)piperidine (CID 134317870) is 4-[1-(thietan-2-yl)ethyl]-1-(2,2,4-trimethylpentyl)piperidine.
What is the SMILES notation for 4-[1-(thietan-2-yl)ethyl]-1-(2,2,4-trimethylpentyl)piperidine?
The canonical SMILES for 4-[1-(thietan-2-yl)ethyl]-1-(2,2,4-trimethylpentyl)piperidine is CC(C)CC(C)(C)CN1CCC(C(C)C2CCS2)CC1.
What is the InChIKey of 4-[1-(thietan-2-yl)ethyl]-1-(2,2,4-trimethylpentyl)piperidine?
The InChIKey is AQMZAFLHPZUQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NS/c1-14(2)12-18(4,5)13-19-9-6-16(7-10-19)15(3)17-8-11-20-17/h14-17H,6-13H2,1-5H3.
What are the key properties of 4-[1-(thietan-2-yl)ethyl]-1-(2,2,4-trimethylpentyl)piperidine?
4-[1-(thietan-2-yl)ethyl]-1-(2,2,4-trimethylpentyl)piperidine has a molecular weight of 297.55 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(thietan-2-yl)ethyl]-1-(2,2,4-trimethylpentyl)piperidine is sourced from PubChem (CID 134317870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).