tert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate

C11H22N2O2S — CID 170266656

IUPACtert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate
SMILESCSN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C11H22N2O2S/c1-9-8-12(6-7-13(9)16-5)10(14)15-11(2,3)4/h9H,6-8H2,1-5H3/t9-/m0/s1
InChIKeySWHUIIYMWFPYPN-VIFPVBQESA-N
MW246.38 g/mol
LogP2.21
Rot. Bonds1

About tert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate (PubChem CID 170266656) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate
PubChem CID170266656
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Nametert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate
SMILESCSN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C11H22N2O2S/c1-9-8-12(6-7-13(9)16-5)10(14)15-11(2,3)4/h9H,6-8H2,1-5H3/t9-/m0/s1
InChIKeySWHUIIYMWFPYPN-VIFPVBQESA-N
XLogP2.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-hydroxyethyl)-4-methylsulfanylpiperazine-1-carboxylate
CID 144760428
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-sulfinate
CID 143536848
tert-butyl (3S)-3-methyl-4-piperidin-4-ylpiperazine-1-carboxylate
CID 86700515
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (3R)-4-(dimethylcarbamoyl)-3-methylpiperazine-1-carboxylate
CID 141428340
tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate
CID 151965583
tert-butyl 4-(2-methoxyacetyl)-3-methylpiperazine-1-carboxylate
CID 110460531
tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 138543980
tert-butyl (3R)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 138550018
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate
CID 58007390
tert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 155708042

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate (CID 170266656) is tert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate is CSN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate?
The InChIKey is SWHUIIYMWFPYPN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-9-8-12(6-7-13(9)16-5)10(14)15-11(2,3)4/h9H,6-8H2,1-5H3/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate has a molecular weight of 246.38 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate is sourced from PubChem (CID 170266656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).