2-Octyl isothiocyanate

CAT: 0024-sc-283257Size: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-283257Size:1 g

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CAS Number

69626-80-8

Chemical Information

2-Isothiocyanatooctane

CAS Number	69626-80-8
PubChem CID	144360
IUPAC Name	2-isothiocyanatooctane
Molecular Formula	C9H17NS
Molecular Weight	171.31
XLogP	4.9
Topological Polar Surface Area	44.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Heavy Atom Count	11
Formal Charge	0
Complexity	128

SMILES

CCCCCCC(C)N=C=S

InChI

InChI=1S/C9H17NS/c1-3-4-5-6-7-9(2)10-8-11/h9H,3-7H2,1-2H3

InChIKey

RXAAZXUXIQEORL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 69626-80-8

CID: 144360

Formula: C9H17NS

MW: 171.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	171.31
XLogP3	4.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	171.10817072
Monoisotopic Mass	171.10817072
Topological Polar Surface Area	44.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	128
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-263972A	Octyl isothiocyanate
sc-263972	Octyl isothiocyanate
sc-481922	2-Octyl cyanoacetate
sc-281264	2-Biphenyl isothiocyanate
sc-259710	2-Bromoethyl isothiocyanate
sc-259983	2-Methoxycarbonylphenyl isothiocyanate
sc-230224D	2-Chlorophenyl isothiocyanate
sc-230349	2-Fluorophenyl isothiocyanate
sc-352234A	2-Iodophenyl isothiocyanate
sc-225247	2-Bromophenyl isothiocyanate

Catalog	Name
OR1021311	2-Octyl isothiocyanate
OR30194-01	Octyl isothiocyanate
OR322588	(S) - (+) -2-Octyl isothiocyanate
OR322032	Tert-Octyl isothiocyanate
TRC-M133395-500MG	8-(Methylsulfinyl) Octyl Isothiocyanate
P3384	Phenethyl Isothiocyanate (2-Phenylethyl isothiocyanate)
266922-01	2-Bromoethyl isothiocyanate
267359-01	2-Chloroethyl isothiocyanate
OR1085160-01	2-Naphthyl isothiocyanate
OR1021310	2-Nitrophenyl isothiocyanate