[4-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-dimethyl-sulfanyl-λ4-sulfane

C17H36N2S2 — CID 170402213

IUPAC[4-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-dimethyl-sulfanyl-λ4-sulfane
SMILESCC(C)(C)C1CCN(CC2CCN(S(C)(C)S)CC2)CC1
InChIInChI=1S/C17H36N2S2/c1-17(2,3)16-8-10-18(11-9-16)14-15-6-12-19(13-7-15)21(4,5)20/h15-16,20H,6-14H2,1-5H3
InChIKeyPPEUNVZVDSPIIC-UHFFFAOYSA-N
MW332.62 g/mol
LogP4.28
Rot. Bonds3

About [4-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-dimethyl-sulfanyl-λ4-sulfane

[4-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-dimethyl-sulfanyl-λ4-sulfane (PubChem CID 170402213) has the molecular formula C17H36N2S2 and a molecular weight of 332.62 g/mol. Its IUPAC name is [4-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-dimethyl-sulfanyl-λ4-sulfane.

Molecular Properties

Compound Name[4-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-dimethyl-sulfanyl-λ4-sulfane
PubChem CID170402213
Molecular FormulaC17H36N2S2
Molecular Weight332.62 g/mol
Exact Mass332.23
IUPAC Name[4-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-dimethyl-sulfanyl-λ4-sulfane
SMILESCC(C)(C)C1CCN(CC2CCN(S(C)(C)S)CC2)CC1
InChIInChI=1S/C17H36N2S2/c1-17(2,3)16-8-10-18(11-9-16)14-15-6-12-19(13-7-15)21(4,5)20/h15-16,20H,6-14H2,1-5H3
InChIKeyPPEUNVZVDSPIIC-UHFFFAOYSA-N
XLogP4.28
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.62
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-1-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]piperidine
CID 160513190
4-tert-butyl-1-(oxan-4-ylmethyl)piperidine
CID 59743823
4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine
CID 156551026
4-tert-butyl-1-[[1-(propan-2-ylsulfanylmethyl)piperidin-4-yl]methyl]piperidine
CID 156551459
4-tert-butyl-1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidine
CID 176760528
4-[4-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-N-methylcyclohexan-1-amine
CID 167091256
4-tert-butylpiperidine-1-sulfonyl chloride
CID 62089689
1-[1-[(4-tert-butylcyclohexyl)methyl]piperidin-4-yl]ethanamine
CID 104575640
4-tert-butyl-1-[[(3R)-piperidin-3-yl]methyl]piperidine;ethane
CID 166490138
(4-tert-butylpiperidin-1-yl)methylphosphane
CID 131973586
(3R)-3-[(4-tert-butylpiperidin-1-yl)methyl]-1-propan-2-ylpiperidine
CID 156551481
4-tert-butyl-1-(cyclopropylmethylsulfonyl)piperidine
CID 170685638

Frequently Asked Questions

What is the IUPAC name of [4-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-dimethyl-sulfanyl-λ4-sulfane?
The IUPAC name of [4-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-dimethyl-sulfanyl-λ4-sulfane (CID 170402213) is [4-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-dimethyl-sulfanyl-λ4-sulfane.
What is the SMILES notation for [4-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-dimethyl-sulfanyl-λ4-sulfane?
The canonical SMILES for [4-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-dimethyl-sulfanyl-λ4-sulfane is CC(C)(C)C1CCN(CC2CCN(S(C)(C)S)CC2)CC1.
What is the InChIKey of [4-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-dimethyl-sulfanyl-λ4-sulfane?
The InChIKey is PPEUNVZVDSPIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2S2/c1-17(2,3)16-8-10-18(11-9-16)14-15-6-12-19(13-7-15)21(4,5)20/h15-16,20H,6-14H2,1-5H3.
What are the key properties of [4-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-dimethyl-sulfanyl-λ4-sulfane?
[4-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-dimethyl-sulfanyl-λ4-sulfane has a molecular weight of 332.62 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-dimethyl-sulfanyl-λ4-sulfane is sourced from PubChem (CID 170402213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).