1-tert-butyl-4-(2-methyl-4-propan-2-ylsulfanylpentyl)piperazine

C17H36N2S — CID 166788230

IUPAC1-tert-butyl-4-(2-methyl-4-propan-2-ylsulfanylpentyl)piperazine
SMILESCC(CC(C)SC(C)C)CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C17H36N2S/c1-14(2)20-16(4)12-15(3)13-18-8-10-19(11-9-18)17(5,6)7/h14-16H,8-13H2,1-7H3
InChIKeyBYVGHQDMNXPRPS-UHFFFAOYSA-N
MW300.56 g/mol
LogP3.96
Rot. Bonds6

About 1-tert-butyl-4-(2-methyl-4-propan-2-ylsulfanylpentyl)piperazine

1-tert-butyl-4-(2-methyl-4-propan-2-ylsulfanylpentyl)piperazine (PubChem CID 166788230) has the molecular formula C17H36N2S and a molecular weight of 300.56 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-methyl-4-propan-2-ylsulfanylpentyl)piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-(2-methyl-4-propan-2-ylsulfanylpentyl)piperazine
PubChem CID166788230
Molecular FormulaC17H36N2S
Molecular Weight300.56 g/mol
Exact Mass300.26
IUPAC Name1-tert-butyl-4-(2-methyl-4-propan-2-ylsulfanylpentyl)piperazine
SMILESCC(CC(C)SC(C)C)CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C17H36N2S/c1-14(2)20-16(4)12-15(3)13-18-8-10-19(11-9-18)17(5,6)7/h14-16H,8-13H2,1-7H3
InChIKeyBYVGHQDMNXPRPS-UHFFFAOYSA-N
XLogP3.96
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.56
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2-methyl-4-propan-2-ylsulfanylpentyl)piperazine?
The IUPAC name of 1-tert-butyl-4-(2-methyl-4-propan-2-ylsulfanylpentyl)piperazine (CID 166788230) is 1-tert-butyl-4-(2-methyl-4-propan-2-ylsulfanylpentyl)piperazine.
What is the SMILES notation for 1-tert-butyl-4-(2-methyl-4-propan-2-ylsulfanylpentyl)piperazine?
The canonical SMILES for 1-tert-butyl-4-(2-methyl-4-propan-2-ylsulfanylpentyl)piperazine is CC(CC(C)SC(C)C)CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-(2-methyl-4-propan-2-ylsulfanylpentyl)piperazine?
The InChIKey is BYVGHQDMNXPRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2S/c1-14(2)20-16(4)12-15(3)13-18-8-10-19(11-9-18)17(5,6)7/h14-16H,8-13H2,1-7H3.
What are the key properties of 1-tert-butyl-4-(2-methyl-4-propan-2-ylsulfanylpentyl)piperazine?
1-tert-butyl-4-(2-methyl-4-propan-2-ylsulfanylpentyl)piperazine has a molecular weight of 300.56 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2-methyl-4-propan-2-ylsulfanylpentyl)piperazine is sourced from PubChem (CID 166788230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).