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Ethyl isothiocyanate

CAT: 0063-90027109-100gSize: 100 gDry Ice: NoHazardous: No
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CAT#:0063-90027109-100gSize:100 g
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CAS Number
542-85-8
Molecular Formula
C3H5NS
Molecular Weight
87.14
Formulation
C3H5NS

Chemical Information

Ethyl isothiocyanate

Ethyl isothiocyanate is an isothiocyanate having an ethyl group attached to the nitrogen. It has a role as an allergen.

CAS Number542-85-8
PubChem CID10966
IUPAC Nameisothiocyanatoethane
Molecular FormulaC3H5NS
Molecular Weight87.15
XLogP1.5
Topological Polar Surface Area44.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count5
Formal Charge0
Complexity53
SMILES
CCN=C=S
InChI
InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3
InChIKey
HBNYJWAFDZLWRS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl isothiocyanate
CAS: 542-85-8
CID: 10966
Formula: C3H5NS
MW: 87.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight87.15
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass87.01427034
Monoisotopic Mass87.01427034
Topological Polar Surface Area44.5 Ų
Heavy Atom Count5
Formal Charge0
Complexity53.9
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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Alternative Products

CatalogName
E941840Ethyl Isothiocyanate
E11870-01Ethyl isothiocyanate 97%
OR3220702- (4-Chlorophenyl) ethyl isothiocyanate
sc-259808A2-ethyl-6-methylphenyl isothiocyanate
P2961012-Phenyl-d5-ethyl Isothiocyanate
sc-2250792- (4-Morpholino) ethyl isothiocyanate
sc-272143(R) - (-) -1- (4-Chlorophenyl) ethyl isothiocyanate
sc-2652112- (3,4-Dimethoxyphenyl) ethyl isothiocyanate
sc-272142(R) - (-) -1- (4-Bromophenyl) ethyl isothiocyanate
sc-272145(R) - (-) -1- (4-Methoxyphenyl) ethyl isothiocyanate

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