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2-Pentyl isothiocyanate

CAT: 0024-sc-280284Size: 5 gDry Ice: NoHazardous: No
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CAT#:0024-sc-280284Size:5 g
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CAS Number
201224-94-4

Chemical Information

2-Isothiocyanatopentane
CAS Number201224-94-4
PubChem CID536579
IUPAC Name2-isothiocyanatopentane
Molecular FormulaC6H11NS
Molecular Weight129.23
XLogP3.2
Topological Polar Surface Area44.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count8
Formal Charge0
Complexity94
SMILES
CCCC(C)N=C=S
InChI
InChI=1S/C6H11NS/c1-3-4-6(2)7-5-8/h6H,3-4H2,1-2H3
InChIKey
SQBOSXLLKLBNSH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Isothiocyanatopentane
CAS: 201224-94-4
CID: 536579
Formula: C6H11NS
MW: 129.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight129.23
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass129.06122053
Monoisotopic Mass129.06122053
Topological Polar Surface Area44.5 Ų
Heavy Atom Count8
Formal Charge0
Complexity94.7
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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Alternative Products

CatalogName
OR10213182-Pentyl isothiocyanate
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OR30169Tert-pentyl isothiocyanate
OR10215443-Pentyl isothiocyanate
P04733-01Pentyl isothiocyanate 96%
P3384Phenethyl Isothiocyanate (2-Phenylethyl isothiocyanate)
266922-012-Bromoethyl isothiocyanate
267359-012-Chloroethyl isothiocyanate
OR1085160-012-Naphthyl isothiocyanate
OR10213102-Nitrophenyl isothiocyanate

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