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60147-18-4 molecular structure
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3,6,9,14-tetrathiabicyclo[9.2.1]tetradeca-1(13),11-diene

ChemBase ID: 151409
Molecular Formular: C10H14S4
Molecular Mass: 262.47816
Monoisotopic Mass: 261.99783445
SMILES and InChIs

SMILES:
c1cc2sc1CSCCSCCSC2
Canonical SMILES:
S1CCSCc2ccc(CSCC1)s2
InChI:
InChI=1S/C10H14S4/c1-2-10-8-13-6-4-11-3-5-12-7-9(1)14-10/h1-2H,3-8H2
InChIKey:
GFFSEQUFOHFBGI-UHFFFAOYSA-N

Cite this record

CBID:151409 http://www.chembase.cn/molecule-151409.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6,9,14-tetrathiabicyclo[9.2.1]tetradeca-1(13),11-diene
IUPAC Traditional name
3,6,9,14-tetrathiabicyclo[9.2.1]tetradeca-1(13),11-diene
Synonyms
3,6,9,14-Tetrathiabicyclo[9.2.1]tetradeca-11,13-diene
3,6,9,14-四硫杂双环[9.2.1]四十-11,13-二烯
CAS Number
60147-18-4
MDL Number
MFCD00134190
PubChem SID
162245563
24862220
PubChem CID
373749

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
361402 external link Add to cart Please log in.
Data Source Data ID
PubChem 373749 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6024122  LogD (pH = 7.4) 3.6024122 
Log P 3.6024122  Molar Refractivity 73.7975 cm3
Polarizability 28.482721 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125-127 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C10H14S4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 361402 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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