Cyclohexanecarbonyl isothiocyanate

CAT: 0926-CBA69951-02Size: 5 gDry Ice: NoHazardous: No

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CAT#:0926-CBA69951-02Size:5 g

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CAS Number

27699-51-0

MDL Number

MFCD08271814

Smiles

C1CCC (CC1) C (=O) N=C=S

Molecular Formula

C8H11NOS

Molecular Weight

169.25 g/mol

Controlled

Chemical Information

Cyclohexanecarbonyl isothiocyanate

CAS Number	27699-51-0
PubChem CID	6993632
IUPAC Name	cyclohexanecarbonyl isothiocyanate
Molecular Formula	C8H11NOS
Molecular Weight	169.25
XLogP	3.6
Topological Polar Surface Area	61.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	190

SMILES

C1CCC(CC1)C(=O)N=C=S

InChI

InChI=1S/C8H11NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h7H,1-5H2

InChIKey

WSAOMDFBTKKMJA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 27699-51-0

CID: 6993632

Formula: C8H11NOS

MW: 169.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	169.25
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	169.05613515
Monoisotopic Mass	169.05613515
Topological Polar Surface Area	61.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	190
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
FC03551-01	Cyclohexanecarbonyl chloride
LCA98528-01	2-Cyclohexanecarbonyl-1H-imidazole
FF35415-01	Fluorescein isothiocyanate
GDA54216	Cycloheptyl isothiocyanate
CCA39566	Cyclohexylmethyl isothiocyanate
IBA52203	Cyclopentyl isothiocyanate
FF38870	Fmoc-isothiocyanate
FA38875-01	Ammonium isothiocyanate
NLA32336-01	Thienylbutyl isothiocyanate
LJC83140-01	3-Cyclohexanecarbonyl-4H-1,2,4-triazole

Catalog	Name
sc-278890	Cyclohexanecarbonyl isothiocyanate
OR450130-01	Cyclohexanecarbonyl isocyanate
445290-01	Cyclohexanecarbonyl Chloride
OR1070611-01	(Cyclohexanecarbonyl) glycine
C987477	Cyclohexanecarbonyl-d11 Chloride
OR1031038-01	(Cyclohexanecarbonyl) -L-leucine
C30178	Cyclohexanecarbonyl chloride 95%
MBS3848377-01	(Cyclohexanecarbonyl)-L-leucine
A23797-250	(Cyclohexanecarbonyl) -L-leucine 250mg
sc-321832	2-Methyl-cyclohexanecarbonyl chloride