2- (ethylthio) benzoic acid

CAT: 0024-sc-274000Size: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-274000Size:1 g

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CAS Number

21101-79-1

Chemical Information

2-(Ethylsulfanyl)benzoic acid

CAS Number	21101-79-1
PubChem CID	425758
IUPAC Name	2-ethylsulfanylbenzoic acid
Molecular Formula	C9H10O2S
Molecular Weight	182.24
XLogP	2.3
Topological Polar Surface Area	62.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	12
Formal Charge	0
Complexity	159

SMILES

CCSC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C9H10O2S/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)

InChIKey

GLGKZKZNXSHACI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 21101-79-1

CID: 425758

Formula: C9H10O2S

MW: 182.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	182.24
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	182.04015073
Monoisotopic Mass	182.04015073
Topological Polar Surface Area	62.6 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	159
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
sc-226415	4- (Ethylthio) benzoic acid
sc-282744	2- (ethylthio) propanoic acid
sc-265290	2- (ethylthio) nicotinic acid
sc-225356	2-Ethylthio-2,2-diphenylacetic acid
sc-265330	2-[2- (Phenylsulfonyl) ethylthio]nicotinic acid
sc-279157	(Ethylthio) acetic acid
sc-256639A	4- (Ethylthio) benzeneboronic acid
sc-256639	4- (Ethylthio) benzeneboronic acid
sc-251918	3- (Ethylthio) phenylboronic acid
sc-288828	3- (ethylthio) propanoic acid

Catalog	Name
OR954047-01	2- (Ethylthio) benzoic acid
OR1092822	3- (ethylthio) benzoic acid
OR91289-01	4- (Ethylthio) benzoic acid
OR1052229-01	4- ((Ethylthio) methyl) benzoic acid
PC1013495-01	3- (ethylthio) -5- (trifluoromethyl) benzoic acid
PC1020728-01	4- (ethylthio) -3- (trifluoromethyl) benzoic acid
OR1084780-01	3-bromo-5- (ethylthio) benzoic acid
OR1085954-01	3-chloro-5- (ethylthio) benzoic acid
PC1010514-01	2- (Ethylthio) -5- (trifluoromethyl) benzoic acid
OR1008375-01	(Ethylthio) Acetic Acid