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Butyl isothiocyanate

CAT: 0127-OR30240Size: 25 gDry Ice: NoHazardous: No
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CAT#:0127-OR30240Size:25 g
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CAS Number
592-82-5
Synonyms
1-Isothiocyanatobutane
MDL Number
MFCD00004824
Purity
=95%
Smiles
CCCCN=C=S

Chemical Information

Butyl Isothiocyanate

Butyl isothiocyanate is an isothiocyanate having a butyl group attached to the nitrogen. It has a role as a hapten.

CAS Number592-82-5
PubChem CID11613
IUPAC Name1-isothiocyanatobutane
Molecular FormulaC5H9NS
Molecular Weight115.20
XLogP2.9
Topological Polar Surface Area44.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count7
Formal Charge0
Complexity74
SMILES
CCCCN=C=S
InChI
InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
InChIKey
LIMQQADUEULBSO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Butyl Isothiocyanate
CAS: 592-82-5
CID: 11613
Formula: C5H9NS
MW: 115.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight115.20
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass115.04557046
Monoisotopic Mass115.04557046
Topological Polar Surface Area44.5 Ų
Heavy Atom Count7
Formal Charge0
Complexity74.1
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

Related Products

CatalogName
OR28448-014- (tert-Butyl) benzoyl isothiocyanate
OR302614- (tert-Butyl) phenyl isothiocyanate
OR3220144-N-Butyl-2-methylphenyl isothiocyanate
OR28438Ccycloheptyl isothiocyanate
OR1022152-01Heptyl isothiocyanate
BUP16721-01Benzyl isothiocyanate
OR30127-01Cyclopropyl isothiocyanate
BIE3007Erythrosin isothiocyanate
OR30307-01Propyl isothiocyanate
OR1022027Cyclooctyl isothiocyanate

Alternative Products

CatalogName
GTR19165013-01Butyl isothiocyanate
B29485Butyl isothiocyanate 97%
sc-2597252-Butyl isothiocyanate
sc-236985Tert-Butyl isothiocyanate
SDC99482-014- (tert-Butyl) cyclohexanecarbonyl isothiocyanate
sc-283801A3-Methyl-2-butyl isothiocyanate
sc-272162(R) - (-) -3-Methyl-2-butyl isothiocyanate
sc-2676784-n-Butyl-2-methylphenyl isothiocyanate
sc-272339(S) - (+) -3-Methyl-2-butyl isothiocyanate
P3384Phenethyl Isothiocyanate (2-Phenylethyl isothiocyanate)

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