tert-butyl (2S)-2-methylsulfanylpiperazine-1-carboxylate

C10H20N2O2S — CID 97170570

IUPACtert-butyl (2S)-2-methylsulfanylpiperazine-1-carboxylate
SMILESCS[C@H]1CNCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C10H20N2O2S/c1-10(2,3)14-9(13)12-6-5-11-7-8(12)15-4/h8,11H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyAVIKKGKMXVDSLC-QMMMGPOBSA-N
MW232.35 g/mol
LogP1.52
Rot. Bonds1

About tert-butyl (2S)-2-methylsulfanylpiperazine-1-carboxylate

tert-butyl (2S)-2-methylsulfanylpiperazine-1-carboxylate (PubChem CID 97170570) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-methylsulfanylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methylsulfanylpiperazine-1-carboxylate
PubChem CID97170570
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Nametert-butyl (2S)-2-methylsulfanylpiperazine-1-carboxylate
SMILESCS[C@H]1CNCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C10H20N2O2S/c1-10(2,3)14-9(13)12-6-5-11-7-8(12)15-4/h8,11H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyAVIKKGKMXVDSLC-QMMMGPOBSA-N
XLogP1.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-hydroxypiperazine-1-carboxylate
CID 45358354
tert-butyl 2-methoxypiperazine-1-carboxylate
CID 101126129
tert-butyl 2-(2-oxoethyl)piperazine-1-carboxylate
CID 156743978
tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072229
tert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1-carboxylate
CID 12046236
azane;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 154966146
tert-butyl (2R)-2-ethoxypiperazine-1-carboxylate
CID 175607983
tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate
CID 141100068
tert-butyl 2-propylpiperazine-1-carboxylate;hydrochloride
CID 45073237
tert-butyl (2R)-2-(methylsulfonylmethyl)piperazine-1-carboxylate
CID 164740203
tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate
CID 84707228
tert-butyl 2-(methoxycarbamoyl)piperazine-1-carboxylate
CID 86654626

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methylsulfanylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-methylsulfanylpiperazine-1-carboxylate (CID 97170570) is tert-butyl (2S)-2-methylsulfanylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-methylsulfanylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-methylsulfanylpiperazine-1-carboxylate is CS[C@H]1CNCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-methylsulfanylpiperazine-1-carboxylate?
The InChIKey is AVIKKGKMXVDSLC-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-10(2,3)14-9(13)12-6-5-11-7-8(12)15-4/h8,11H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methylsulfanylpiperazine-1-carboxylate?
tert-butyl (2S)-2-methylsulfanylpiperazine-1-carboxylate has a molecular weight of 232.35 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methylsulfanylpiperazine-1-carboxylate is sourced from PubChem (CID 97170570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).