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S-Phenylmercapturic Acid-d5

CAT: 0572-TRC-P335602-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P335602-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1331906-27-4
Synonyms
N-Acetyl-S-phenyl-D-cysteine-d5; N-Acetyl-3-(phenylthio)alanine-d5; NSC 17197-d5; SPMA-d5
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
[2H]C1=C([2H])C([2H])=C([2H])C(SC[C@@H](NC(C)=O)C(O)=O)=C1[2H]
Molecular Formula
C11H8D5NO3S
Molecular Weight
244.32
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

S-Phenylmercapturic Acid-d5
CAS Number1331906-27-4
PubChem CID46782743
IUPAC Name(2S)-2-acetamido-3-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpropanoic acid
Molecular FormulaC11H13NO3S
Molecular Weight244.32
XLogP1.4
Topological Polar Surface Area91.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count16
Formal Charge0
Complexity252
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])SC[C@H](C(=O)O)NC(=O)C)[2H])[2H]
InChI
InChI=1S/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1/i2D,3D,4D,5D,6D
InChIKey
CICOZWHZVMOPJS-WYDCHYGLSA-N
Chemical Structure
2D Structure
2D structure of S-Phenylmercapturic Acid-d5
CAS: 1331906-27-4
CID: 46782743
Formula: C11H13NO3S
MW: 244.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight244.32
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass244.09299818
Monoisotopic Mass244.09299818
Topological Polar Surface Area91.7 Ų
Heavy Atom Count16
Formal Charge0
Complexity252
Isotope Atom Count5
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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