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36810-90-9 molecular structure
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3-(isothiocyanatomethyl)pyridine

ChemBase ID: 229085
Molecular Formular: C7H6N2S
Molecular Mass: 150.20094
Monoisotopic Mass: 150.0251692
SMILES and InChIs

SMILES:
C(=S)=NCc1cnccc1
Canonical SMILES:
S=C=NCc1cccnc1
InChI:
InChI=1S/C7H6N2S/c10-6-9-5-7-2-1-3-8-4-7/h1-4H,5H2
InChIKey:
BDSYDRBQHFQOQG-UHFFFAOYSA-N

Cite this record

CBID:229085 http://www.chembase.cn/molecule-229085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(isothiocyanatomethyl)pyridine
IUPAC Traditional name
3-(isothiocyanatomethyl)pyridine
Synonyms
3-(isothiocyanatomethyl)pyridine
CAS Number
36810-90-9
MDL Number
MFCD00175166
PubChem SID
164284995
PubChem CID
2760420

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-01268 external link Add to cart Please log in.
Data Source Data ID
PubChem 2760420 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5124202  LogD (pH = 7.4) 1.5755671 
Log P 1.5764507  Molar Refractivity 43.7848 cm3
Polarizability 16.99324 Å3 Polar Surface Area 25.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.707 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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