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Proplyenebis(Isothiocyanate)

CAT: 0572-TRC-P288890-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P288890-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2732277-71-1
Hazard Statement
No Data Available
Smiles
CC(CN=C=S)N=C=S
Molecular Formula
C5H6N2S2
Molecular Weight
158.24
InChI
InChI=1S/C5H6N2S2/c1-5(7-4-9)2-6-3-8/h5H,2H2,1H3
Additionnal Information
IUPAC name: 1,2-diisothiocyanatopropane
Shipping Conditions
Room Temperature

Chemical Information

Proplyenebis(Isothiocyanate)
CAS Number2732277-71-1
PubChem CID18954624
IUPAC Name1,2-diisothiocyanatopropane
Molecular FormulaC5H6N2S2
Molecular Weight158.2
XLogP3.4
Topological Polar Surface Area88.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count9
Formal Charge0
Complexity166
SMILES
CC(CN=C=S)N=C=S
InChI
InChI=1S/C5H6N2S2/c1-5(7-4-9)2-6-3-8/h5H,2H2,1H3
InChIKey
RFLQCXDYODDHFR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Proplyenebis(Isothiocyanate)
CAS: 2732277-71-1
CID: 18954624
Formula: C5H6N2S2
MW: 158.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight158.2
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass157.99724055
Monoisotopic Mass157.99724055
Topological Polar Surface Area88.9 Ų
Heavy Atom Count9
Formal Charge0
Complexity166
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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