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6-Isothiocyanato-1-hexene

CAT: 0572-TRC-I779600-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-I779600-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
49776-81-0
Synonyms
6-Isothiocyanato-1-hexene
Hazard Statement
Flammable liquid and vapour; UN number: UN1992; Packing Group: III
Smiles
C=CCCCCN=C=S
Molecular Formula
C7 H11 N S
Molecular Weight
141.234
InChI
InChI=1S/C7H11NS/c1-2-3-4-5-6-8-7-9/h2H,1,3-6H2
Additionnal Information
IUPAC name: 6-isothiocyanatohex-1-ene
Shipping Conditions
Room Temperature

Chemical Information

5-Hexenyl isothiocyanate

5-hexenyl isothiocyanate has been reported in Eutrema japonicum with data available.

CAS Number49776-81-0
PubChem CID184852
IUPAC Name6-isothiocyanatohex-1-ene
Molecular FormulaC7H11NS
Molecular Weight141.24
XLogP3.4
Topological Polar Surface Area44.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count9
Formal Charge0
Complexity114
SMILES
C=CCCCCN=C=S
InChI
InChI=1S/C7H11NS/c1-2-3-4-5-6-8-7-9/h2H,1,3-6H2
InChIKey
WRFHVMFZOJHYGN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Hexenyl isothiocyanate
CAS: 49776-81-0
CID: 184852
Formula: C7H11NS
MW: 141.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight141.24
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass141.06122053
Monoisotopic Mass141.06122053
Topological Polar Surface Area44.5 Ų
Heavy Atom Count9
Formal Charge0
Complexity114
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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