Propargyl isothiocyanate

CAT: 0024-sc-286697ASize: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-286697ASize:5 g

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CAS Number

24309-48-6

Chemical Information

Thiocyanic acid, 2-propynyl ester

CAS Number	24309-48-6
PubChem CID	123411
IUPAC Name	3-isothiocyanatoprop-1-yne
Molecular Formula	C4H3NS
Molecular Weight	97.14
XLogP	1.9
Topological Polar Surface Area	44.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	6
Formal Charge	0
Complexity	113

SMILES

C#CCN=C=S

InChI

InChI=1S/C4H3NS/c1-2-3-5-4-6/h1H,3H2

InChIKey

XCXOHPXTLZMKQJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 24309-48-6

CID: 123411

Formula: C4H3NS

MW: 97.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	97.14
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	96.99862027
Monoisotopic Mass	96.99862027
Topological Polar Surface Area	44.5 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	113
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-204842A	Phenyl isothiocyanate
sc-285477B	Dodecyl isothiocyanate
sc-278890	Cyclohexanecarbonyl isothiocyanate
sc-203948	Etonitazenyl isothiocyanate
sc-286158A	Methoxymethyl isothiocyanate
sc-228376	Isopropyl isothiocyanate
sc-281110	Octadecyl isothiocyanate
sc-204844A	Phenylhexyl isothiocyanate
sc-250006	Fmoc isothiocyanate
sc-229661	Trityl isothiocyanate

Catalog	Name
OR1022341	Propargyl isothiocyanate
P3384	Phenethyl Isothiocyanate (2-Phenylethyl isothiocyanate)
T16592-01	Propargyl-PEG1-SS-PEG1-propargyl
T18585-01	Propargyl-PEG4-S-PEG4-propargyl
MBS5771440	Propargyl-peg3-sulfone-peg3-propargyl
C5554-10	Thienyldecyl Isothiocyanate
40600040-1	Fluorescein Isothiocyanate
GDA54216	Cycloheptyl isothiocyanate
CCA39566	Cyclohexylmethyl isothiocyanate
T32532-01	Lactosyl isothiocyanate