Home > Compound List > Compound details
660862-41-9 molecular structure
click picture or here to close

(3S)-1-benzyl-3-[2-(methylsulfanyl)ethyl]piperazine

ChemBase ID: 77682
Molecular Formular: C14H22N2S
Molecular Mass: 250.40288
Monoisotopic Mass: 250.15036971
SMILES and InChIs

SMILES:
N1(CCN[C@H](C1)CCSC)Cc1ccccc1
Canonical SMILES:
CSCC[C@@H]1NCCN(C1)Cc1ccccc1
InChI:
InChI=1S/C14H22N2S/c1-17-10-7-14-12-16(9-8-15-14)11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-/m0/s1
InChIKey:
KTJCLLHVCSLTGA-AWEZNQCLSA-N

Cite this record

CBID:77682 http://www.chembase.cn/molecule-77682.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-1-benzyl-3-[2-(methylsulfanyl)ethyl]piperazine
IUPAC Traditional name
(3S)-1-benzyl-3-[2-(methylsulfanyl)ethyl]piperazine
Synonyms
(S)-1-Benzyl-3-[2-(methylthio)ethyl]piperazine
(S)-1-Benzyl-3-[2-(methylthio)ethyl]piperazine
(S)-1-苄基-3-[2-(甲硫基)乙基]哌嗪
CAS Number
660862-41-9
MDL Number
MFCD03787924
PubChem SID
162042554
PubChem CID
17750451

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17750451 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8390795  LogD (pH = 7.4) 0.544545 
Log P 2.4467177  Molar Refractivity 76.8636 cm3
Polarizability 30.489248 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle