Acetyl isothiocyanate

CAT: 0024-sc-227210Size: 5 mLDry Ice: NoHazardous: No

1 / 1

CAT#:0024-sc-227210Size:5 mL

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

13250-46-9

Chemical Information

Acetyl isothiocyanate

CAS Number	13250-46-9
PubChem CID	128851
IUPAC Name	acetyl isothiocyanate
Molecular Formula	C3H3NOS
Molecular Weight	101.13
XLogP	1.5
Topological Polar Surface Area	61.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	6
Formal Charge	0
Complexity	103

SMILES

CC(=O)N=C=S

InChI

InChI=1S/C3H3NOS/c1-3(5)4-2-6/h1H3

InChIKey

VITFJKNVGRZRKB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13250-46-9

CID: 128851

Formula: C3H3NOS

MW: 101.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	101.13
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	100.99353489
Monoisotopic Mass	100.99353489
Topological Polar Surface Area	61.5 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	103
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-256290	2,3,4-Tri-O-acetyl-α-D-arabinopyranosyl isothiocyanate
sc-285477B	Dodecyl isothiocyanate
sc-204842A	Phenyl isothiocyanate
sc-286697	Propargyl isothiocyanate
sc-278890	Cyclohexanecarbonyl isothiocyanate
sc-281110	Octadecyl isothiocyanate
sc-203948	Etonitazenyl isothiocyanate
sc-250006	Fmoc isothiocyanate
sc-286158A	Methoxymethyl isothiocyanate
sc-228376	Isopropyl isothiocyanate

Catalog	Name
TRC-P306562-25MG	2-(Phenyl-d5)acetyl Isothiocyanate
MT08618-01	2,3,4,6-Tetra-O-acetyl-a-D-mannopyranosyl isothiocyanate
OR1009955	2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate
294778-01	2,3,4,6-Tetra-O-acetyl-b-D-glucopyranosyl isothiocyanate
MA04450-01	2-Acetamido-3,4,6-tri-O-acetyl-2-deoxy-b-D-glucopyranosyl isothiocyanate
OH08619-01	2,3,6,2',3',4',6'-Hepta-O-acetyl-b-D-maltosyl isothiocyanate
297197-01	2,3,6,2',3',4',6'-Hepta-O-acetyl-b-D-lactosyl isothiocyanate
P3384	Phenethyl Isothiocyanate (2-Phenylethyl isothiocyanate)
C5554-10	Thienyldecyl Isothiocyanate
40600040-1	Fluorescein Isothiocyanate