Cycloheptyl isothiocyanate

CAT: 0024-sc-285321Size: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-285321Size:1 g

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CAS Number

81542-16-7

Chemical Information

Isothiocyanatocycloheptane

CAS Number	81542-16-7
PubChem CID	2795376
IUPAC Name	isothiocyanatocycloheptane
Molecular Formula	C8H13NS
Molecular Weight	155.26
XLogP	3.9
Topological Polar Surface Area	44.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	130

SMILES

C1CCCC(CC1)N=C=S

InChI

InChI=1S/C8H13NS/c10-7-9-8-5-3-1-2-4-6-8/h8H,1-6H2

InChIKey

ZGNJAJWMDQTLQC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 81542-16-7

CID: 2795376

Formula: C8H13NS

MW: 155.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	155.26
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	155.07687059
Monoisotopic Mass	155.07687059
Topological Polar Surface Area	44.5 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	130
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-281527	Cyclopentyl isothiocyanate
sc-227710	Cyclohexyl isothiocyanate
sc-364351	Cycloheptyl isocyanate
sc-239609	Cycloheptyl cyanide
sc-303330	1-Cycloheptyl-piperazinehydrochloride
sc-279729	N-cycloheptyl-N-methylamine
sc-204842A	Phenyl isothiocyanate
sc-285477B	Dodecyl isothiocyanate
sc-278890	Cyclohexanecarbonyl isothiocyanate
sc-203948	Etonitazenyl isothiocyanate

Catalog	Name
GDA54216	Cycloheptyl isothiocyanate
OR905473-01	Cycloheptyl isocyanide
OR1026904	Cycloheptyl Cyanide
C30000-01	Cycloheptyl chloride
417341-01	2-Cycloheptyl-ethylamine
C29990-01	Cycloheptyl bromide 97%
OR6905-01	1- (Cycloheptyl) piperazine
VBA80660	N-Cycloheptyl-N-ethylamine
T31663-01	Lysergamide, N-cycloheptyl-, maleate
TEA43190-01	3-Cycloheptyl-3-oxopropanenitrile