3-Methoxypropyl isothiocyanate

CAT: 0926-SAA70211Size: 25 gDry Ice: NoHazardous: No

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CAT#:0926-SAA70211Size:25 g

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CAS Number

17702-11-3

MDL Number

MFCD00022063

Smiles

COCCCN=C=S

Molecular Formula

C5H9NOS

Molecular Weight

131.2 g/mol

Controlled

Chemical Information

3-Methoxypropyl isothiocyanate

CAS Number	17702-11-3
PubChem CID	140274
IUPAC Name	1-isothiocyanato-3-methoxypropane
Molecular Formula	C5H9NOS
Molecular Weight	131.20
XLogP	1.8
Topological Polar Surface Area	53.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	8
Formal Charge	0
Complexity	88

SMILES

COCCCN=C=S

InChI

InChI=1S/C5H9NOS/c1-7-4-2-3-6-5-8/h2-4H2,1H3

InChIKey

UKVFWFDXYBLOLU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 17702-11-3

CID: 140274

Formula: C5H9NOS

MW: 131.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	131.20
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	131.04048508
Monoisotopic Mass	131.04048508
Topological Polar Surface Area	53.7 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	88.4
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
RBA44883-01	3-Methoxypropyl acetate
FEA42751-01	(3-Methoxypropyl) (phenylmethylidene) amine
BKD17693-01	(3-Methoxypropyl) dimethylamine hydrochloride
LEA10631-01	(3-Methoxypropyl) (pentyl) amine
WCA05832	4- (3-Methoxypropyl) -3-thiosemicarbazide
ANB85980	(3-Methoxypropyl) hydrazine dihydrochloride
IJB26060-01	4- (3-Methoxypropyl) piperidine
NDA70840	1- (3-Methoxypropyl) piperazine
DAA52982-01	3-Nitrophenyl isothiocyanate
JRA31676-01	1- (3-Methoxypropyl) -3,3-dimethylurea

Catalog	Name
sc-261043	3-methoxypropyl isothiocyanate
HY-115771	3-Phenylpropyl isothiocyanate
OR1021538	3-Morpholinopropyl isothiocyanate
F1680-01	3-FLUOROPHENYL ISOTHIOCYANATE
I3280-01	3-Iodophenyl isothiocyanate
C6030-01	3-Chlorophenyl isothiocyanate
sc-260852	3-Bromopropyl isothiocyanate
sc-281351	3-Chloropropyl isothiocyanate
sc-283808A	3-Methylbutyl isothiocyanate
sc-266537	3-Carboxyphenyl isothiocyanate