tert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate

C10H18N2O2S — CID 118950480

IUPACtert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate
SMILESC[C@@H]1C(=S)NCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C10H18N2O2S/c1-7-8(15)11-5-6-12(7)9(13)14-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,15)/t7-/m1/s1
InChIKeyIDEXIZAXWJPGMQ-SSDOTTSWSA-N
MW230.33 g/mol
LogP1.54
Rot. Bonds

About tert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate

tert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate (PubChem CID 118950480) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate
PubChem CID118950480
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Nametert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate
SMILESC[C@@H]1C(=S)NCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C10H18N2O2S/c1-7-8(15)11-5-6-12(7)9(13)14-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,15)/t7-/m1/s1
InChIKeyIDEXIZAXWJPGMQ-SSDOTTSWSA-N
XLogP1.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 154953281
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CID 2756051
tert-butyl 2-(2-methoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
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tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate
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tert-butyl 2-(2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
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tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
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tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate (CID 118950480) is tert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate is C[C@@H]1C(=S)NCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate?
The InChIKey is IDEXIZAXWJPGMQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-7-8(15)11-5-6-12(7)9(13)14-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,15)/t7-/m1/s1.
What are the key properties of tert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate?
tert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate has a molecular weight of 230.33 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate is sourced from PubChem (CID 118950480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).