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5586-70-9 molecular structure
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1,6-diisothiocyanatohexane

ChemBase ID: 51963
Molecular Formular: C8H12N2S2
Molecular Mass: 200.32428
Monoisotopic Mass: 200.04419039
SMILES and InChIs

SMILES:
C(CCCCCN=C=S)N=C=S
Canonical SMILES:
S=C=NCCCCCCN=C=S
InChI:
InChI=1S/C8H12N2S2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2
InChIKey:
VZZPYUKWXDLMGI-UHFFFAOYSA-N

Cite this record

CBID:51963 http://www.chembase.cn/molecule-51963.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,6-diisothiocyanatohexane
IUPAC Traditional name
1,6-diisothiocyanatohexane
Synonyms
1,6-Hexane diisothiocyanate
CAS Number
5586-70-9
MDL Number
MFCD00041137
PubChem SID
162056726
PubChem CID
21775

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 21775 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4342349  LogD (pH = 7.4) 3.4342349 
Log P 3.4342349  Molar Refractivity 59.4012 cm3
Polarizability 23.236883 Å3 Polar Surface Area 24.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
183°C/6mm expand Show data source
Density
1.09 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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