Ethyl 4- (methylthio) benzoate

CAT: 0127-OR1099296-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1099296-01Size:250 mg

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CAS Number

1778-10-5

MDL Number

MFCD06204312

Purity

95%

Smiles

C1c (ccc (c1) C (=O) OCC) SC

Chemical Information

Ethyl 4-(methylthio)benzoate

CAS Number	1778-10-5
PubChem CID	131635477
IUPAC Name	(4-methylsulfanylphenyl) propanoate
Molecular Formula	C10H12O2S
Molecular Weight	196.27
XLogP	2.6
Topological Polar Surface Area	51.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	13
Formal Charge	0
Complexity	162

SMILES

CCC(=O)OC1=CC=C(C=C1)SC

InChI

InChI=1S/C10H12O2S/c1-3-10(11)12-8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3

InChIKey

WYPVLVXZQULUBC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1778-10-5

CID: 131635477

Formula: C10H12O2S

MW: 196.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	196.27
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	196.05580079
Monoisotopic Mass	196.05580079
Topological Polar Surface Area	51.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	162
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
PC1016846	Ethyl 3-fluoro-4- (methylthio) benzoate
OR1089193-01	Ethyl 3-methyl-4- (methylthio) benzoate
OR1086098-01	Ethyl 4-bromo-3- (methylthio) benzoate
OR1085947	Ethyl 4-chloro-3- (methylthio) benzoate
OR1089991-01	Ethyl 2-methoxy-4- (methylthio) benzoate
OR1086094-01	Ethyl 4-methyl-3- (methylthio) benzoate
OR1086078-01	Ethyl 3-methoxy-4- (methylthio) benzoate
PC1013637-01	Ethyl 4-fluoro-3- (methylthio) benzoate
OR1060297-01	Ethyl 3- (methylthio) benzoate
PC1014881-01	Ethyl 2,3-difluoro-4- (methylthio) benzoate