Home > Compound List > Compound details
22572-33-4 molecular structure
click picture or here to close

2-(benzylsulfanyl)ethan-1-amine hydrochloride

ChemBase ID: 147060
Molecular Formular: C9H14ClNS
Molecular Mass: 203.73216
Monoisotopic Mass: 203.05354813
SMILES and InChIs

SMILES:
c1ccc(cc1)CSCCN.Cl
Canonical SMILES:
NCCSCc1ccccc1.Cl
InChI:
InChI=1S/C9H13NS.ClH/c10-6-7-11-8-9-4-2-1-3-5-9;/h1-5H,6-8,10H2;1H
InChIKey:
XZXIWQYIVDFDSP-UHFFFAOYSA-N

Cite this record

CBID:147060 http://www.chembase.cn/molecule-147060.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(benzylsulfanyl)ethan-1-amine hydrochloride
IUPAC Traditional name
2-(benzylsulfanyl)ethanamine hydrochloride
Synonyms
2-(Benzylthio)ethylamine hydrochloride
S-Benzylcysteamine hydrochloride
2-(苄硫基)乙胺 盐酸盐
S-苯甲基半胱胺 盐酸盐
CAS Number
22572-33-4
MDL Number
MFCD00191774
PubChem SID
162241252
24865510
PubChem CID
13166188

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
408174 external link Add to cart Please log in.
Data Source Data ID
PubChem 13166188 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2174778  LogD (pH = 7.4) -0.44817704 
Log P 1.7876054  Molar Refractivity 51.7065 cm3
Polarizability 20.483002 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
126-127 °C(lit.) expand Show data source
RTECS
KQ7700000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Linear Formula
C6H5CH2SCH2CH2NH2·HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 408174 external link
Packaging
5, 25 g in glass bottle

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