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83171-39-5 molecular structure
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[4-(methylsulfanyl)phenyl]methanamine

ChemBase ID: 9787
Molecular Formular: C8H11NS
Molecular Mass: 153.24464
Monoisotopic Mass: 153.06122036
SMILES and InChIs

SMILES:
c1c(ccc(c1)CN)SC
Canonical SMILES:
NCc1ccc(cc1)SC
InChI:
InChI=1S/C8H11NS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3
InChIKey:
SBMPBXFNKYJNIC-UHFFFAOYSA-N

Cite this record

CBID:9787 http://www.chembase.cn/molecule-9787.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(methylsulfanyl)phenyl]methanamine
IUPAC Traditional name
[4-(methylsulfanyl)phenyl]methanamine
Synonyms
[4-(methylsulfanyl)phenyl]methanamine
4-(Methylthio)benzylamine
CAS Number
83171-39-5
MDL Number
MFCD01310831
PubChem SID
160973094
PubChem CID
2760080

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2760080 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2586074  LogD (pH = 7.4) -0.30330032 
Log P 1.7272314  Molar Refractivity 47.2903 cm3
Polarizability 18.61248 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
114°C/5mm expand Show data source
Density
1.10 expand Show data source
Hydrophobicity(logP)
1.653 expand Show data source
Storage Warning
IRRITANT, STENCH 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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