tert-butyl (3S)-3-methyl-5-sulfanylidenepiperazine-1-carboxylate

C10H18N2O2S — CID 149061664

IUPACtert-butyl (3S)-3-methyl-5-sulfanylidenepiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CC(=S)N1
InChIInChI=1S/C10H18N2O2S/c1-7-5-12(6-8(15)11-7)9(13)14-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,15)/t7-/m0/s1
InChIKeyQLYZEZFCCDYVPE-ZETCQYMHSA-N
MW230.33 g/mol
LogP1.54
Rot. Bonds

About tert-butyl (3S)-3-methyl-5-sulfanylidenepiperazine-1-carboxylate

tert-butyl (3S)-3-methyl-5-sulfanylidenepiperazine-1-carboxylate (PubChem CID 149061664) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-5-sulfanylidenepiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-5-sulfanylidenepiperazine-1-carboxylate
PubChem CID149061664
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Nametert-butyl (3S)-3-methyl-5-sulfanylidenepiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CC(=S)N1
InChIInChI=1S/C10H18N2O2S/c1-7-5-12(6-8(15)11-7)9(13)14-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,15)/t7-/m0/s1
InChIKeyQLYZEZFCCDYVPE-ZETCQYMHSA-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

tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71720972
tert-butyl 5,6-dimethyl-3-oxo-1,4-diazepane-1-carboxylate
CID 169181220
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292
tert-butyl (3S)-3-methyl-5-oxopiperidine-1-carboxylate
CID 119081421
tert-butyl 3-(2-hydroxypropan-2-yl)-5-oxopiperazine-1-carboxylate;ethane
CID 169255055
tert-butyl (3S,5R)-3-cyclopropyl-5-methylpiperazine-1-carboxylate
CID 155904722
tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine
CID 162156200
tert-butyl (2R)-2-methyl-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate
CID 66727185
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
CID 71306003
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-5-sulfanylidenepiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-5-sulfanylidenepiperazine-1-carboxylate (CID 149061664) is tert-butyl (3S)-3-methyl-5-sulfanylidenepiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-5-sulfanylidenepiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-5-sulfanylidenepiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CC(=S)N1.
What is the InChIKey of tert-butyl (3S)-3-methyl-5-sulfanylidenepiperazine-1-carboxylate?
The InChIKey is QLYZEZFCCDYVPE-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-7-5-12(6-8(15)11-7)9(13)14-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,15)/t7-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-5-sulfanylidenepiperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-5-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 (3S)-3-methyl-5-sulfanylidenepiperazine-1-carboxylate is sourced from PubChem (CID 149061664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).