(2- ((2-Hydroxyethyl) thio) ethyl) valine

CAT: 0127-OR1076358-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1076358-01Size:50 mg

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CAS Number

176327-94-9

Purity

95%

Smiles

CC(C)C(C(O)=O)NCCSCCO

Chemical Information

(2-((2-Hydroxyethyl)thio)ethyl)valine

CAS Number	176327-94-9
PubChem CID	72974159
IUPAC Name	2-[2-(2-hydroxyethylsulfanyl)ethylamino]-3-methylbutanoic acid
Molecular Formula	C9H19NO3S
Molecular Weight	221.32
XLogP	-1.6
Topological Polar Surface Area	94.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Heavy Atom Count	14
Formal Charge	0
Complexity	164

SMILES

CC(C)C(C(=O)O)NCCSCCO

InChI

InChI=1S/C9H19NO3S/c1-7(2)8(9(12)13)10-3-5-14-6-4-11/h7-8,10-11H,3-6H2,1-2H3,(H,12,13)

InChIKey

FTCZYWZWXXVQMS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 176327-94-9

CID: 72974159

Formula: C9H19NO3S

MW: 221.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	221.32
XLogP3	-1.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	221.10856464
Monoisotopic Mass	221.10856464
Topological Polar Surface Area	94.9 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	164
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR23639	2- ({2-[ (2-aminophenyl) thio]ethyl}thio) aniline
OR10880	2-Hydroxyethyl ethyl sulphide
OR1034723-01	1- ((2-Hydroxyethyl) thio) propan-2-ol
OR1052723-01	4- ((2-Hydroxyethyl) thio) benzoic acid
OR18365-01	3-Thio-D-valine
OR28515	Ethyl 2- ({[ (2-ethoxy-2-oxoethyl) thio]methyl}thio) acetate
OR1003968-01	2-{[ (2-Hydroxyethyl) thio]methyl}quinazolin-4-ol
OR9038-01	5-Ethyl-2- (2-hydroxyethyl) pyridine
PC1003276-01	Ethyl 2- ((ethoxycarbonothioyl) thio) -2-fluoroacetate
OR1074373-01	Bis (2- ((2- (ethylthio) ethyl) thio) ethyl) amine

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