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5147-80-8 molecular structure
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2-[bis(methylsulfanyl)methylidene]propanedinitrile

ChemBase ID: 29987
Molecular Formular: C6H6N2S2
Molecular Mass: 170.25524
Monoisotopic Mass: 169.9972402
SMILES and InChIs

SMILES:
C(#N)C(=C(SC)SC)C#N
Canonical SMILES:
CSC(=C(C#N)C#N)SC
InChI:
InChI=1S/C6H6N2S2/c1-9-6(10-2)5(3-7)4-8/h1-2H3
InChIKey:
FICQFRCPSFCFBY-UHFFFAOYSA-N

Cite this record

CBID:29987 http://www.chembase.cn/molecule-29987.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[bis(methylsulfanyl)methylidene]propanedinitrile
IUPAC Traditional name
2-[bis(methylsulfanyl)methylidene]propanedinitrile
Synonyms
2-[Di(methylthio)methylidene]malononitrile
CAS Number
5147-80-8
MDL Number
MFCD00052730
PubChem SID
160993294
PubChem CID
99229

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 99229 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0581377  LogD (pH = 7.4) 2.0581377 
Log P 2.0581377  Molar Refractivity 56.1365 cm3
Polarizability 17.399513 Å3 Polar Surface Area 47.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76-78°C expand Show data source
76-82°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful/Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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