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68521-58-4 molecular structure
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methyl (2S)-2-isothiocyanato-3-phenylpropanoate

ChemBase ID: 51997
Molecular Formular: C11H11NO2S
Molecular Mass: 221.27554
Monoisotopic Mass: 221.0510496
SMILES and InChIs

SMILES:
N(=C=S)[C@H](C(=O)OC)Cc1ccccc1
Canonical SMILES:
COC(=O)[C@H](Cc1ccccc1)N=C=S
InChI:
InChI=1S/C11H11NO2S/c1-14-11(13)10(12-8-15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-/m0/s1
InChIKey:
XIAZBEQOUOVUEY-JTQLQIEISA-N

Cite this record

CBID:51997 http://www.chembase.cn/molecule-51997.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-isothiocyanato-3-phenylpropanoate
IUPAC Traditional name
methyl (2S)-2-isothiocyanato-3-phenylpropanoate
Synonyms
Methyl L-2-isothiocyanato-3-phenylpropionate
CAS Number
68521-58-4
MDL Number
MFCD09025713
PubChem SID
162056760
PubChem CID
7016580

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
056603 external link Add to cart Please log in.
Data Source Data ID
PubChem 7016580 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.918618  LogD (pH = 7.4) 2.918618 
Log P 2.918618  Molar Refractivity 61.2957 cm3
Polarizability 24.175205 Å3 Polar Surface Area 38.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
34-36°C expand Show data source
Boiling Point
125°C/1mm expand Show data source
Storage Warning
IRRITANT-HARMFUL expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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