tert-butyl (3R)-3-methyl-4-(2-sulfanylideneethyl)piperazine-1-carboxylate

C12H22N2O2S — CID 163653504

IUPACtert-butyl (3R)-3-methyl-4-(2-sulfanylideneethyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1CC=S
InChIInChI=1S/C12H22N2O2S/c1-10-9-14(6-5-13(10)7-8-17)11(15)16-12(2,3)4/h8,10H,5-7,9H2,1-4H3/t10-/m1/s1
InChIKeyIOFQINMCTGFTQC-SNVBAGLBSA-N
MW258.39 g/mol
LogP1.93
Rot. Bonds2

About tert-butyl (3R)-3-methyl-4-(2-sulfanylideneethyl)piperazine-1-carboxylate

tert-butyl (3R)-3-methyl-4-(2-sulfanylideneethyl)piperazine-1-carboxylate (PubChem CID 163653504) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is tert-butyl (3R)-3-methyl-4-(2-sulfanylideneethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-methyl-4-(2-sulfanylideneethyl)piperazine-1-carboxylate
PubChem CID163653504
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Nametert-butyl (3R)-3-methyl-4-(2-sulfanylideneethyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1CC=S
InChIInChI=1S/C12H22N2O2S/c1-10-9-14(6-5-13(10)7-8-17)11(15)16-12(2,3)4/h8,10H,5-7,9H2,1-4H3/t10-/m1/s1
InChIKeyIOFQINMCTGFTQC-SNVBAGLBSA-N
XLogP1.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-methyl-4-(2-sulfanylideneethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-methyl-4-(2-sulfanylideneethyl)piperazine-1-carboxylate (CID 163653504) is tert-butyl (3R)-3-methyl-4-(2-sulfanylideneethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-methyl-4-(2-sulfanylideneethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-methyl-4-(2-sulfanylideneethyl)piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1CC=S.
What is the InChIKey of tert-butyl (3R)-3-methyl-4-(2-sulfanylideneethyl)piperazine-1-carboxylate?
The InChIKey is IOFQINMCTGFTQC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-10-9-14(6-5-13(10)7-8-17)11(15)16-12(2,3)4/h8,10H,5-7,9H2,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-3-methyl-4-(2-sulfanylideneethyl)piperazine-1-carboxylate?
tert-butyl (3R)-3-methyl-4-(2-sulfanylideneethyl)piperazine-1-carboxylate has a molecular weight of 258.39 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-methyl-4-(2-sulfanylideneethyl)piperazine-1-carboxylate is sourced from PubChem (CID 163653504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).