tert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate

C16H24N2O2S — CID 83806256

IUPACtert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate
SMILESCSc1ccccc1C1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C16H24N2O2S/c1-16(2,3)20-15(19)18-10-9-17-13(11-18)12-7-5-6-8-14(12)21-4/h5-8,13,17H,9-11H2,1-4H3
InChIKeyWZVSPOSTGZGFMM-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate

tert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate (PubChem CID 83806256) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is tert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate
PubChem CID83806256
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Nametert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate
SMILESCSc1ccccc1C1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C16H24N2O2S/c1-16(2,3)20-15(19)18-10-9-17-13(11-18)12-7-5-6-8-14(12)21-4/h5-8,13,17H,9-11H2,1-4H3
InChIKeyWZVSPOSTGZGFMM-UHFFFAOYSA-N
XLogP3.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-phenylpiperazine-1-carboxylate
CID 2735358
tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate
CID 71432777
tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68747024
tert-butyl 3-(5-fluoro-2-methoxyphenyl)piperazine-1-carboxylate
CID 82308835
tert-butyl 3-(furan-3-yl)piperazine-1-carboxylate
CID 131227560
tert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate
CID 91666765
ethane;1-[3-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 142506906
tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate
CID 150651701
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292
tert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 133058705
tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride
CID 57355298
tert-butyl 3-(1-fluoroethyl)piperazine-1-carboxylate
CID 83853732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate (CID 83806256) is tert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate is CSc1ccccc1C1CN(C(=O)OC(C)(C)C)CCN1.
What is the InChIKey of tert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate?
The InChIKey is WZVSPOSTGZGFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-16(2,3)20-15(19)18-10-9-17-13(11-18)12-7-5-6-8-14(12)21-4/h5-8,13,17H,9-11H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate?
tert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate has a molecular weight of 308.45 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 83806256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).