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

C16H26N2S — CID 2902034

IUPAC1-butan-2-yl-4-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCCC(C)N1CCN(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
InChIKeyFJCBWLTZZOTKPY-UHFFFAOYSA-N
MW278.47 g/mol
LogP3.32
Rot. Bonds5

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

1-butan-2-yl-4-[(4-methylsulfanylphenyl)methyl]piperazine (PubChem CID 2902034) has the molecular formula C16H26N2S and a molecular weight of 278.47 g/mol. Its IUPAC name is 1-butan-2-yl-4-[(4-methylsulfanylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-butan-2-yl-4-[(4-methylsulfanylphenyl)methyl]piperazine
PubChem CID2902034
Molecular FormulaC16H26N2S
Molecular Weight278.47 g/mol
Exact Mass278.18
IUPAC Name1-butan-2-yl-4-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCCC(C)N1CCN(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
InChIKeyFJCBWLTZZOTKPY-UHFFFAOYSA-N
XLogP3.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The IUPAC name of 1-butan-2-yl-4-[(4-methylsulfanylphenyl)methyl]piperazine (CID 2902034) is 1-butan-2-yl-4-[(4-methylsulfanylphenyl)methyl]piperazine.
What is the SMILES notation for 1-butan-2-yl-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The canonical SMILES for 1-butan-2-yl-4-[(4-methylsulfanylphenyl)methyl]piperazine is CCC(C)N1CCN(Cc2ccc(SC)cc2)CC1.
What is the InChIKey of 1-butan-2-yl-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The InChIKey is FJCBWLTZZOTKPY-UHFFFAOYSA-N. 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.
What are the key properties of 1-butan-2-yl-4-[(4-methylsulfanylphenyl)methyl]piperazine?
1-butan-2-yl-4-[(4-methylsulfanylphenyl)methyl]piperazine has a molecular weight of 278.47 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[(4-methylsulfanylphenyl)methyl]piperazine is sourced from PubChem (CID 2902034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).