Octadecyl isothiocyanate

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CAS Number

2877-26-1

Purity

=95%

Smiles

CCCCCCCCCCCCCCCCCCN=C=S

Chemical Information

Octadecane, 1-isothiocyanato-

CAS Number	2877-26-1
PubChem CID	76140
IUPAC Name	1-isothiocyanatooctadecane
Molecular Formula	C19H37NS
Molecular Weight	311.6
XLogP	10.4
Topological Polar Surface Area	44.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	17
Heavy Atom Count	21
Formal Charge	0
Complexity	234

SMILES

CCCCCCCCCCCCCCCCCCN=C=S

InChI

InChI=1S/C19H37NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3

InChIKey

VJIRSSFEIRFISD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2877-26-1

CID: 76140

Formula: C19H37NS

MW: 311.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	311.6
XLogP3	10.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	17
Exact Mass	311.26467136
Monoisotopic Mass	311.26467136
Topological Polar Surface Area	44.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	234
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-281110	Octadecyl isothiocyanate
286233-01	Octadecyl-trimethoxysilane
TB03232	Octadecyl caffeate
sc-257942A	Octadecyl isocyanate
O00440-01	Octadecyl Iodide
461444-01	Octadecyl Methacrylate
124-28-7	Octadecyl dimethylamine
sc-489075	Octadecyl Sulfide
sc-476088	Octadecyl Thioglycolate
461443-01	Octadecyl Acrylate