Cyclohexylmethyl isothiocyanate

CAT: 0926-CCA39566Size: 10 gDry Ice: NoHazardous: No

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CAT#:0926-CCA39566Size:10 g

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CAS Number

52395-66-1

MDL Number

MFCD00040881

Smiles

C1CCC (CC1) CN=C=S

Molecular Formula

C8H13NS

Molecular Weight

155.26 g/mol

Controlled

Chemical Information

(Isothiocyanatomethyl)Cyclohexane

CAS Number	52395-66-1
PubChem CID	142928
IUPAC Name	isothiocyanatomethylcyclohexane
Molecular Formula	C8H13NS
Molecular Weight	155.26
XLogP	4
Topological Polar Surface Area	44.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	10
Formal Charge	0
Complexity	132

SMILES

C1CCC(CC1)CN=C=S

InChI

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

InChIKey

RYBJNWIQNLZNPE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 52395-66-1

CID: 142928

Formula: C8H13NS

MW: 155.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	155.26
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	155.07687059
Monoisotopic Mass	155.07687059
Topological Polar Surface Area	44.5 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	132
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
FAA47236-01	(Cyclohexylmethyl) urea
DAA63758	(Cyclohexylmethyl) hydrazine hydrochloride
DAA30927-01	Bis (cyclohexylmethyl) amine
ABA75629	(Cyclohexylmethyl) (methyl) amine
HAA61585-01	N- (Cyclohexylmethyl) cyclopropanamine
KCA60174-01	2- (Cyclohexylmethyl) pyrrolidine
WDC64718	Potassium cyclohexylmethyl trifluoroborate
FC154548-01	1- (Cyclohexylmethyl) piperazine
HMC01725-01	(Cyclohexylmethyl) (ethoxy) amine
CXB31900	(Cyclohexylmethyl) hydrazine dihydrochloride

Catalog	Name
sc-234463	Cyclohexylmethyl isothiocyanate
OR1070536-01	Cyclohexylmethyl cyclohexanecarboxylate
OR939832-01	Cyclohexylmethyl acetate
445320	Cyclohexylmethyl Mesylate
6099-86-1	Cyclohexylmethyl chloroformate
OR17116	Cyclohexylmethyl methanesulphonate
414136-01	2- (Cyclohexylmethyl) pyrrolidine
TRC-C986300-1G	Cyclohexylmethyl Heptyl Sulfite
sc-330467	N- (Cyclohexylmethyl) cyclopentanamine
sc-353168	(Cyclohexylmethyl) hydrazine dihydrochloride