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77053-20-4 molecular structure
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2-(prop-2-en-1-ylsulfanyl)aniline

ChemBase ID: 249331
Molecular Formular: C9H11NS
Molecular Mass: 165.25534
Monoisotopic Mass: 165.06122036
SMILES and InChIs

SMILES:
c1(c(N)cccc1)SCC=C
Canonical SMILES:
C=CCSc1ccccc1N
InChI:
InChI=1S/C9H11NS/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6H,1,7,10H2
InChIKey:
HDIIJUUMINQFTP-UHFFFAOYSA-N

Cite this record

CBID:249331 http://www.chembase.cn/molecule-249331.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(prop-2-en-1-ylsulfanyl)aniline
IUPAC Traditional name
2-(prop-2-en-1-ylsulfanyl)aniline
Synonyms
2-(allylthio)aniline
CAS Number
77053-20-4
MDL Number
MFCD06655714
PubChem SID
164305241
PubChem CID
4962286

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-13194 external link Add to cart Please log in.
Data Source Data ID
PubChem 4962286 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3944452  LogD (pH = 7.4) 2.3999383 
Log P 2.400009  Molar Refractivity 52.7292 cm3
Polarizability 19.830065 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
16 - 18°C expand Show data source
Hydrophobicity(logP)
2.248 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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