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6068-90-2 molecular structure
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(isothiocyanatomethyl)cyclopropane

ChemBase ID: 85495
Molecular Formular: C5H7NS
Molecular Mass: 113.18078
Monoisotopic Mass: 113.02992023
SMILES and InChIs

SMILES:
N(=C=S)CC1CC1
Canonical SMILES:
S=C=NCC1CC1
InChI:
InChI=1S/C5H7NS/c7-4-6-3-5-1-2-5/h5H,1-3H2
InChIKey:
YRJONJBJAYHHQB-UHFFFAOYSA-N

Cite this record

CBID:85495 http://www.chembase.cn/molecule-85495.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(isothiocyanatomethyl)cyclopropane
IUPAC Traditional name
(isothiocyanatomethyl)cyclopropane
Synonyms
Cyclopropylmethyl isothiocyanate
(Isothiocyanatomethyl)cyclopropane
cyclopropylmethyl isothiocyanate
CAS Number
6068-90-2
MDL Number
MFCD00052446
PubChem SID
162072611
PubChem CID
2795403

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2795403 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8502274  LogD (pH = 7.4) 1.8502274 
Log P 1.8502274  Molar Refractivity 33.2711 cm3
Polarizability 13.095494 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
98-100°C/40mm expand Show data source
Storage Warning
Corrosive/Toxic/Harmful/Lachrymatory/Store under Argon expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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