tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate

C16H24N2O3S — CID 59706451

IUPACtert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
SMILESCS(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)21-15(19)18-11-9-17(10-12-18)13-5-7-14(8-6-13)22(4)20/h5-8H,9-12H2,1-4H3
InChIKeyLPVGFWCPZYQZQQ-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.48
Rot. Bonds2

About tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate

tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate (PubChem CID 59706451) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
PubChem CID59706451
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Nametert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
SMILESCS(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)21-15(19)18-11-9-17(10-12-18)13-5-7-14(8-6-13)22(4)20/h5-8H,9-12H2,1-4H3
InChIKeyLPVGFWCPZYQZQQ-UHFFFAOYSA-N
XLogP2.48
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate
CID 90271895
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51030809
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid
CID 69249355
tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 59128304
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate (CID 59706451) is tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate is CS(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate?
The InChIKey is LPVGFWCPZYQZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-16(2,3)21-15(19)18-11-9-17(10-12-18)13-5-7-14(8-6-13)22(4)20/h5-8H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 59706451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).