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2-Pentyl thiocyanate

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CAS Number
61735-43-1
MDL Number
MFCD06797744
Purity
=95%
Smiles
CCCC(C)SC#N

Chemical Information

2-Pentyl thiocyanate
CAS Number61735-43-1
PubChem CID2761394
IUPAC Namepentan-2-yl thiocyanate
Molecular FormulaC6H11NS
Molecular Weight129.23
XLogP2.6
Topological Polar Surface Area49.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count8
Formal Charge0
Complexity91
SMILES
CCCC(C)SC#N
InChI
InChI=1S/C6H11NS/c1-3-4-6(2)8-5-7/h6H,3-4H2,1-2H3
InChIKey
GVXHMJVSAWJUMW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Pentyl thiocyanate
CAS: 61735-43-1
CID: 2761394
Formula: C6H11NS
MW: 129.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight129.23
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass129.06122053
Monoisotopic Mass129.06122053
Topological Polar Surface Area49.1 Ų
Heavy Atom Count8
Formal Charge0
Complexity91.9
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
sc-356474A2-Hydroxyphenacyl thiocyanate
TRC-P286330-500MG2-(Perfluorohexyl)ethyl Thiocyanate
414356-012- (Perfluorohexyl) ethyl Thiocyanate
sc-2661042,4-Dinitrophenyl thiocyanate
sc-2803092,6-Dichlorobenzyl thiocyanate
sc-304708A2- (2-Fluorophenyl) -2-oxoethyl thiocyanate
sc-298041A2- (2-Chlorophenyl) -2-oxoethyl thiocyanate
sc-259229A2- (4-Methylphenyl) -2-oxoethyl thiocyanate
sc-3055282- (4-Fluorophenyl) -2-oxoethyl thiocyanate
sc-259218A2- (4-Methoxyphenyl) -2-oxoethyl thiocyanate

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