Cyclooctyl isothiocyanate

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CAT#:0024-sc-268812Size:1 g

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CAS Number

33522-04-2

Chemical Information

Cyclooctyl isothiocyanate

CAS Number	33522-04-2
PubChem CID	2758001
IUPAC Name	isothiocyanatocyclooctane
Molecular Formula	C9H15NS
Molecular Weight	169.29
XLogP	4.5
Topological Polar Surface Area	44.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	142

SMILES

C1CCCC(CCC1)N=C=S

InChI

InChI=1S/C9H15NS/c11-8-10-9-6-4-2-1-3-5-7-9/h9H,1-7H2

InChIKey

MHPKAOOPCYGVPY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 33522-04-2

CID: 2758001

Formula: C9H15NS

MW: 169.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	169.29
XLogP3	4.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	169.09252066
Monoisotopic Mass	169.09252066
Topological Polar Surface Area	44.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	142
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-234467	Cyclooctyl isocyanate
sc-507023	1- (Cyclooctyl) piperazine
sc-204842A	Phenyl isothiocyanate
sc-285477B	Dodecyl isothiocyanate
sc-278890	Cyclohexanecarbonyl isothiocyanate
sc-203948	Etonitazenyl isothiocyanate
sc-286697	Propargyl isothiocyanate
sc-286158A	Methoxymethyl isothiocyanate
sc-228376	Isopropyl isothiocyanate
sc-281110	Octadecyl isothiocyanate

Catalog	Name
OR1022027	Cyclooctyl isothiocyanate
C32240	Cyclooctyl bromide 97%
OR6902	1- (Cyclooctyl) piperazine
MBS9022261-01	Fmoc-3-cyclooctyl-Ala-OH
OR27063	N1-cyclooctyl-2-bromo-2-phenylacetamide
RKC78464-01	2-Cyclooctyl-2-hydroxyacetic acid
RQB78037-01	2-Bromo-N-cyclooctyl-3-methylbutanamide
P3384	Phenethyl Isothiocyanate (2-Phenylethyl isothiocyanate)
ZQB18382	N-cyclooctyl-1-phenylcyclopentane-1-carboxamide
LRB60653-01	N-Cyclooctyl-6-hydrazinylpyridine-3-sulfonamide