1-[(2R)-butan-2-yl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium

C16H28N2S+2 — CID 6939873

IUPAC1-[(2R)-butan-2-yl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium
SMILESCC[C@@H](C)[NH+]1CC[NH+](Cc2ccc(SC)cc2)CC1
InChIInChI=1S/C16H26N2S/c1-4-14(2)18-11-9-17(10-12-18)13-15-5-7-16(19-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3/p+2/t14-/m1/s1
InChIKeyFJCBWLTZZOTKPY-CQSZACIVSA-P
MW280.48 g/mol
LogP0.49
Rot. Bonds5

About 1-[(2R)-butan-2-yl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium

1-[(2R)-butan-2-yl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium (PubChem CID 6939873) has the molecular formula C16H28N2S+2 and a molecular weight of 280.48 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium
PubChem CID6939873
Molecular FormulaC16H28N2S+2
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC Name1-[(2R)-butan-2-yl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium
SMILESCC[C@@H](C)[NH+]1CC[NH+](Cc2ccc(SC)cc2)CC1
InChIInChI=1S/C16H26N2S/c1-4-14(2)18-11-9-17(10-12-18)13-15-5-7-16(19-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3/p+2/t14-/m1/s1
InChIKeyFJCBWLTZZOTKPY-CQSZACIVSA-P
XLogP0.49
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2R)-butan-2-yl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium (CID 6939873) is 1-[(2R)-butan-2-yl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2R)-butan-2-yl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium is CC[C@@H](C)[NH+]1CC[NH+](Cc2ccc(SC)cc2)CC1.
What is the InChIKey of 1-[(2R)-butan-2-yl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium?
The InChIKey is FJCBWLTZZOTKPY-CQSZACIVSA-P. The full InChI is InChI=1S/C16H26N2S/c1-4-14(2)18-11-9-17(10-12-18)13-15-5-7-16(19-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3/p+2/t14-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium?
1-[(2R)-butan-2-yl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium has a molecular weight of 280.48 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6939873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).