(2R)-2-amino-3-(thiophen-2-ylsulfanyl)propanoic acid

• ChemBase ID: 139107
• Molecular Formular: C7H9NO2S2
• Molecular Mass: 203.28186
• Monoisotopic Mass: 203.00747053
• SMILES: c1cc(sc1)SC[C@@H](C(=O)O)N
• Canonical SMILES: OC(=O)[C@H](CSc1cccs1)N
• InChI: InChI=1S/C7H9NO2S2/c8-5(7(9)10)4-12-6-2-1-3-11-6/h1-3,5H,4,8H2,(H,9,10)/t5-/m0/s1
• InChIKey: XRPOWEFAFQZLRI-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(thiophen-2-ylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(thiophen-2-ylsulfanyl)propanoic acid
• Synonyms: (R)-2-Amino-3-(2-thienylthio)propionic acid; S-(2-Thienyl)-L-cysteine; (R)-2-氨基-3-(2-噻吩基硫代)丙酸; S-(2-噻吩基)-L-半胱氨酸

Database IDs

• CAS Number: 405150-23-4
• MDL Number: MFCD03791127
• PubChem SID: 162233357; 24890176
• PubChem CID: 16218806

CALCULATED PROPERTIES

• Acid pKa: 2.3411684
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0804332
• LogD (pH = 7.4): -1.0891348
• Log P: -1.0805116
• Molar Refractivity: 49.0655 cm^3
• Polarizability: 19.658598 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: produced by Wacker
• Optical Purity: ee: >99% (due to stereospecific enzymatic synthesis)
• Empirical Formula (Hill Notation): C7H9NO2S2

DETAILS

Sigma Aldrich - 95631

Packaging
1 g in glass bottle