Ethyl 2-isothiocyanatoacetate

CAT: 0127-OR315250-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR315250-01Size:1 g

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CAS Number

24066-82-8

MDL Number

MFCD00060677

Purity

98%

Smiles

CCOC(=O)CN=C=S

Storage Conditions

Store at 2-8°C

Chemical Information

Acetic acid, 2-isothiocyanato-, ethyl ester

CAS Number	24066-82-8
PubChem CID	32202
IUPAC Name	ethyl 2-isothiocyanatoacetate
Molecular Formula	C5H7NO2S
Molecular Weight	145.18
XLogP	2.1
Topological Polar Surface Area	70.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	9
Formal Charge	0
Complexity	140

SMILES

CCOC(=O)CN=C=S

InChI

InChI=1S/C5H7NO2S/c1-2-8-5(7)3-6-4-9/h2-3H2,1H3

InChIKey

IYPSSPPKMLXXRN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 24066-82-8

CID: 32202

Formula: C5H7NO2S

MW: 145.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	145.18
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	145.01974964
Monoisotopic Mass	145.01974964
Topological Polar Surface Area	70.8 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	140
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
OR315254-01	Methyl 2-isothiocyanatoacetate
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OR1043992-01	Ethyl (2- (Thiophen-2-yl) ethyl) carbamate
PC1027057-01	2- (Trimethylsilyl) ethyl (2- (fluorosulfonyl) ethyl) carbamate

Catalog	Name
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