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1,9-Diisothiocyanatononane

CAT: 0572-TRC-D460713-750MGSize: 750 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D460713-750MGSize:750 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
161421-00-7
Hazard Statement
No Data Available
Smiles
S=C=NCCCCCCCCCN=C=S
Molecular Formula
C11 H18 N2 S2
Molecular Weight
242.404
InChI
InChI=1S/C11H18N2S2/c14-10-12-8-6-4-2-1-3-5-7-9-13-11-15/h1-9H2
Additionnal Information
IUPAC name: 1,9-diisothiocyanatononane
Shipping Conditions
Room Temperature

Chemical Information

1,9-Diisothiocyanatononane
CAS Number161421-00-7
PubChem CID125480393
IUPAC Name1,9-diisothiocyanatononane
Molecular FormulaC11H18N2S2
Molecular Weight242.4
XLogP6
Topological Polar Surface Area88.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count15
Formal Charge0
Complexity205
SMILES
C(CCCCN=C=S)CCCCN=C=S
InChI
InChI=1S/C11H18N2S2/c14-10-12-8-6-4-2-1-3-5-7-9-13-11-15/h1-9H2
InChIKey
UTXJKOOXZUHSIO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,9-Diisothiocyanatononane
CAS: 161421-00-7
CID: 125480393
Formula: C11H18N2S2
MW: 242.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight242.4
XLogP36
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass242.09114093
Monoisotopic Mass242.09114093
Topological Polar Surface Area88.9 Ų
Heavy Atom Count15
Formal Charge0
Complexity205
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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