4-benzyl-1-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)piperidine

C21H31NS2 — CID 134817177

IUPAC4-benzyl-1-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)piperidine
SMILESc1ccc(CC2CCN(CC3CSC4(CCCCC4)S3)CC2)cc1
InChIInChI=1S/C21H31NS2/c1-3-7-18(8-4-1)15-19-9-13-22(14-10-19)16-20-17-23-21(24-20)11-5-2-6-12-21/h1,3-4,7-8,19-20H,2,5-6,9-17H2
InChIKeyNFYUFTSYYMYPCG-UHFFFAOYSA-N
MW361.62 g/mol
LogP5.45
Rot. Bonds4

About 4-benzyl-1-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)piperidine

4-benzyl-1-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)piperidine (PubChem CID 134817177) has the molecular formula C21H31NS2 and a molecular weight of 361.62 g/mol. Its IUPAC name is 4-benzyl-1-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)piperidine.

Molecular Properties

Compound Name4-benzyl-1-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)piperidine
PubChem CID134817177
Molecular FormulaC21H31NS2
Molecular Weight361.62 g/mol
Exact Mass361.19
IUPAC Name4-benzyl-1-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)piperidine
SMILESc1ccc(CC2CCN(CC3CSC4(CCCCC4)S3)CC2)cc1
InChIInChI=1S/C21H31NS2/c1-3-7-18(8-4-1)15-19-9-13-22(14-10-19)16-20-17-23-21(24-20)11-5-2-6-12-21/h1,3-4,7-8,19-20H,2,5-6,9-17H2
InChIKeyNFYUFTSYYMYPCG-UHFFFAOYSA-N
XLogP5.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.62
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Benzyl-1-(2-phenylsulfanyl-ethyl)-piperidine
CID 12045832
5-(2-benzhydryl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine
CID 14652265
1-(2-(Benzhydrylthio)ethyl)-4-(3-phenylpropyl)piperazine
CID 90389497
4-Benzyl-1-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperidine
CID 127026895
1-Benzyl-4-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperazine
CID 127026896
5-(2-benzyl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine
CID 14652282
4-(2-phenyl-1,3-dithian-2-yl)-N,N-dipropylbut-2-yn-1-amine
CID 14652357
Piperidine, 1-(2-((diphenylmethyl)thio)ethyl)-
CID 202023
(1R,9aR)-1-(benzhydrylthiomethyl)octahydro-1H-quinolizine
CID 10760407
4-Benzyl-1-(3-phenylsulfanyl-propyl)-piperidine
CID 12045491
5-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)pent-2-yn-1-amine
CID 14652280
5-(1,3-dithian-2-yl)-N-methyl-N-(3-phenylpropyl)pent-2-yn-1-amine
CID 14652292

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)piperidine?
The IUPAC name of 4-benzyl-1-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)piperidine (CID 134817177) is 4-benzyl-1-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)piperidine.
What is the SMILES notation for 4-benzyl-1-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)piperidine?
The canonical SMILES for 4-benzyl-1-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)piperidine is c1ccc(CC2CCN(CC3CSC4(CCCCC4)S3)CC2)cc1.
What is the InChIKey of 4-benzyl-1-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)piperidine?
The InChIKey is NFYUFTSYYMYPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NS2/c1-3-7-18(8-4-1)15-19-9-13-22(14-10-19)16-20-17-23-21(24-20)11-5-2-6-12-21/h1,3-4,7-8,19-20H,2,5-6,9-17H2.
What are the key properties of 4-benzyl-1-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)piperidine?
4-benzyl-1-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)piperidine has a molecular weight of 361.62 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)piperidine is sourced from PubChem (CID 134817177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).