Octyl isothiocyanate

CAT: 0024-sc-263972ASize: 25 gDry Ice: NoHazardous: No

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CAT#:0024-sc-263972ASize:25 g

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CAS Number

4430-45-9

Chemical Information

Octyl isothiocyanate

CAS Number	4430-45-9
PubChem CID	78161
IUPAC Name	1-isothiocyanatooctane
Molecular Formula	C9H17NS
Molecular Weight	171.31
XLogP	5
Topological Polar Surface Area	44.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Heavy Atom Count	11
Formal Charge	0
Complexity	117

SMILES

CCCCCCCCN=C=S

InChI

InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3

InChIKey

YEZHGQZHWKJPCM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4430-45-9

CID: 78161

Formula: C9H17NS

MW: 171.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	171.31
XLogP3	5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	171.10817072
Monoisotopic Mass	171.10817072
Topological Polar Surface Area	44.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	117
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-489660	Octyl Acrylate
sc-236246	Octyl gallate
sc-236245	Octyl chloroformate
sc-228879	Octyl cyanoacetate
sc-236244	Octyl acetate
sc-478758	Octyl Benzoate
sc-285477B	Dodecyl isothiocyanate
sc-204842A	Phenyl isothiocyanate
sc-286697	Propargyl isothiocyanate
sc-278890	Cyclohexanecarbonyl isothiocyanate

Catalog	Name
OR30194-01	Octyl isothiocyanate
OR1021311	2-Octyl isothiocyanate
OR322032	Tert-Octyl isothiocyanate
TRC-M133395-500MG	8-(Methylsulfinyl) Octyl Isothiocyanate
OR322588	(S) - (+) -2-Octyl isothiocyanate
P3384	Phenethyl Isothiocyanate (2-Phenylethyl isothiocyanate)
C4321-1	Octyl-α-ketoglutarate
P-1110.0025	Octyl glucoside
T208704-01	Octyl-α-hydroxyglutarate
286215-01	Octyl gallate