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36810-92-1 molecular structure
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2-(isothiocyanatomethyl)thiophene

ChemBase ID: 231778
Molecular Formular: C6H5NS2
Molecular Mass: 155.2406
Monoisotopic Mass: 154.98634117
SMILES and InChIs

SMILES:
C(=S)=NCc1sccc1
Canonical SMILES:
S=C=NCc1cccs1
InChI:
InChI=1S/C6H5NS2/c8-5-7-4-6-2-1-3-9-6/h1-3H,4H2
InChIKey:
OKJOHEAQGOKDDQ-UHFFFAOYSA-N

Cite this record

CBID:231778 http://www.chembase.cn/molecule-231778.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(isothiocyanatomethyl)thiophene
IUPAC Traditional name
2-(isothiocyanatomethyl)thiophene
Synonyms
2-Isothiocyanatomethyl-thiophene
CAS Number
36810-92-1
MDL Number
MFCD00128758
PubChem SID
164287688
PubChem CID
4644184

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-05736 external link Add to cart Please log in.
Data Source Data ID
PubChem 4644184 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7070045  LogD (pH = 7.4) 2.7070045 
Log P 2.7070045  Molar Refractivity 42.8316 cm3
Polarizability 16.533249 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.85 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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