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48133-71-7 molecular structure
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2-{[(2,6-dichlorophenyl)methyl]sulfanyl}ethan-1-amine

ChemBase ID: 54054
Molecular Formular: C9H11Cl2NS
Molecular Mass: 236.16134
Monoisotopic Mass: 234.99892572
SMILES and InChIs

SMILES:
c1ccc(c(c1Cl)CSCCN)Cl
Canonical SMILES:
NCCSCc1c(Cl)cccc1Cl
InChI:
InChI=1S/C9H11Cl2NS/c10-8-2-1-3-9(11)7(8)6-13-5-4-12/h1-3H,4-6,12H2
InChIKey:
VCKWYLGEZYGACK-UHFFFAOYSA-N

Cite this record

CBID:54054 http://www.chembase.cn/molecule-54054.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(2,6-dichlorophenyl)methyl]sulfanyl}ethan-1-amine
IUPAC Traditional name
2-{[(2,6-dichlorophenyl)methyl]sulfanyl}ethanamine
Synonyms
2-(2,6-Dichloro-benzylsulfanyl)-ethylamine
2-[(2,6-Dichlorobenzyl)thio]ethylamine
(2-Aminoethyl) (2,6-dichlorobenzyl) sulphide
CAS Number
48133-71-7
MDL Number
MFCD00052684
PubChem SID
162058817
PubChem CID
2776989

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776989 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.009380145  LogD (pH = 7.4) 0.76002383 
Log P 2.9956949  Molar Refractivity 61.3161 cm3
Polarizability 24.183449 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)
Boiling Point
152-154°C/0.7mm expand Show data source
Storage Warning
Corrosive expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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