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Captopril Impurity V

CAT: 1299-RM-C161822-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C161822-04Size:100 mg
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CAS Number
76497-39-7
Synonyms
(S) -3- (acetylthio) -2-methylpropanoic acid
Molecular Formula
C6H10O3S
Molecular Weight
162.21
Target Alternative Name
Captopril
Product Name Synonym
(S) -3- (acetylthio) -2-methylpropanoic acid

Chemical Information

D-beta-acetylthioisobutyric acid
CAS Number76497-39-7
PubChem CID2724506
IUPAC Name(2S)-3-acetylsulfanyl-2-methylpropanoic acid
Molecular FormulaC6H10O3S
Molecular Weight162.21
XLogP0.7
Topological Polar Surface Area79.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count10
Formal Charge0
Complexity144
SMILES
C[C@H](CSC(=O)C)C(=O)O
InChI
InChI=1S/C6H10O3S/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1
InChIKey
VFVHNRJEYQGRGE-SCSAIBSYSA-N
Chemical Structure
2D Structure
2D structure of D-beta-acetylthioisobutyric acid
CAS: 76497-39-7
CID: 2724506
Formula: C6H10O3S
MW: 162.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight162.21
XLogP30.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass162.03506535
Monoisotopic Mass162.03506535
Topological Polar Surface Area79.7 Ų
Heavy Atom Count10
Formal Charge0
Complexity144
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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