2-Methoxyethyl isothiocyanate

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CAS Number

38663-85-3

MDL Number

MFCD00041126

Purity

98%

Smiles

COCCN=C=S

Chemical Information

2-Methoxyethyl isothiocyanate

CAS Number	38663-85-3
PubChem CID	123475
IUPAC Name	1-isothiocyanato-2-methoxyethane
Molecular Formula	C4H7NOS
Molecular Weight	117.17
XLogP	1.4
Topological Polar Surface Area	53.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	7
Formal Charge	0
Complexity	77

SMILES

COCCN=C=S

InChI

InChI=1S/C4H7NOS/c1-6-3-2-5-4-7/h2-3H2,1H3

InChIKey

HTSAVXAFEVUJQE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 38663-85-3

CID: 123475

Formula: C4H7NOS

MW: 117.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	117.17
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	117.02483502
Monoisotopic Mass	117.02483502
Topological Polar Surface Area	53.7 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	77.8
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
OR1022173	Methoxymethyl isothiocyanate
OR1085160-01	2-Naphthyl isothiocyanate
OR1021318	2-Pentyl isothiocyanate
OR1021310	2-Nitrophenyl isothiocyanate
PC3721L-01	2-Fluorobenzyl isothiocyanate
OR28846-01	2-Chlorophenyl isothiocyanate
OR1021281	2-Furoyl isothiocyanate
OR1021269	2-Chlorobenzoyl isothiocyanate
OR4186	2-Bromoethyl isothiocyanate
OR3577	2-Biphenyl isothiocyanate

Catalog	Name
sc-259984	2-Methoxyethyl isothiocyanate
P3384	Phenethyl Isothiocyanate (2-Phenylethyl isothiocyanate)
266922-01	2-Bromoethyl isothiocyanate
267359-01	2-Chloroethyl isothiocyanate
sc-281264	2-Biphenyl isothiocyanate
sc-230349	2-Fluorophenyl isothiocyanate
sc-259983	2-Methoxycarbonylphenyl isothiocyanate
sc-225247	2-Bromophenyl isothiocyanate
sc-352234A	2-Iodophenyl isothiocyanate
sc-230224D	2-Chlorophenyl isothiocyanate