3-[4- (Methylthio) phenoxy]propionic acid

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CAS Number

18333-20-5

MDL Number

MFCD16883062

Purity

=95%

Smiles

CSc1ccc(OCCC(=O)O)cc1

Chemical Information

3-[4-(Methylthio)phenoxy]propionic acid

CAS Number	18333-20-5
PubChem CID	13267820
IUPAC Name	3-(4-methylsulfanylphenoxy)propanoic acid
Molecular Formula	C10H12O3S
Molecular Weight	212.27
XLogP	1.9
Topological Polar Surface Area	71.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	14
Formal Charge	0
Complexity	176

SMILES

CSC1=CC=C(C=C1)OCCC(=O)O

InChI

InChI=1S/C10H12O3S/c1-14-9-4-2-8(3-5-9)13-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

InChIKey

NMCXSNYBUXYMLO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 18333-20-5

CID: 13267820

Formula: C10H12O3S

MW: 212.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	212.27
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	212.05071541
Monoisotopic Mass	212.05071541
Topological Polar Surface Area	71.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	176
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
BUP17485-01	3- (Methylthio) propionic acid
OR1021415-01	3-[4- (Methylthio) phenyl]propionic acid
PC8232	3-[4- (Trifluoromethyl) phenoxy]propionic acid
OR470100	[4- (Methylthio) phenoxy]acetic acid
OR470095	3-[4- (Methylthio) phenoxy]propylamine
PC5144	4-[4- (Methylthio) phenoxy]-3-nitrobenzotrifluoride
BUP22907-01	2- (3-FLUORO-PHENOXY) -PROPIONIC ACID
PC5044-01	DL-2-[4- (Trifluoromethoxy) phenoxy]propionic acid
OR470099	[2- (Methylthio) phenoxy]acetic acid
OR470162	2-[4- (Methylthio) phenoxy]acetonitrile

Catalog	Name
sc-344418	3- (4-Ethoxy-phenoxy) -propionic acid
DAA28479-01	3- (4-Chloro-phenoxy) -propionic acid
sc-275758	3- (4-Methoxy-phenoxy) -propionic acid
T5285-01	3- (Methylthio) propionic acid
MBS5751719	3-(Methylthio)propionic acid
MBS3610009-01	3-(Methylthio) propionic acid
sc-280342	3-[4- (Methylthio) phenyl]propionic acid
sc-314975	[4- (Methylthio) phenoxy]acetic acid
sc-275785	3- (4-tert-Butyl-phenoxy) -propionic acid
A20556-1000	3- (Methylthio) propionic acid 1g