Home > Compound List > Compound details
126543-43-9 molecular structure
click picture or here to close

(2S)-3-[(2,2-dichloroethenyl)sulfanyl]-2-acetamidopropanoic acid

ChemBase ID: 159223
Molecular Formular: C7H9Cl2NO3S
Molecular Mass: 258.12226
Monoisotopic Mass: 256.96801951
SMILES and InChIs

SMILES:
C(=C(Cl)Cl)SC[C@@H](NC(=O)C)C(=O)O
Canonical SMILES:
CC(=O)N[C@@H](C(=O)O)CSC=C(Cl)Cl
InChI:
InChI=1S/C7H9Cl2NO3S/c1-4(11)10-5(7(12)13)2-14-3-6(8)9/h3,5H,2H2,1H3,(H,10,11)(H,12,13)/t5-/m1/s1
InChIKey:
VDYGORWCAPEHPX-RXMQYKEDSA-N

Cite this record

CBID:159223 http://www.chembase.cn/molecule-159223.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-[(2,2-dichloroethenyl)sulfanyl]-2-acetamidopropanoic acid
IUPAC Traditional name
(2S)-3-[(2,2-dichloroethenyl)sulfanyl]-2-acetamidopropanoic acid
Synonyms
N-Acetyl-S-(2,2-dichlorovinyl)-L-cysteine
2,2-DCVMA, NA-2,2-DCVC
N-Acetyl-S-(2,2-dichloroethenyl)-L-cysteine
CAS Number
126543-43-9
PubChem SID
162253358
PubChem CID
71312860

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A173580 external link Add to cart
PubChem 71312860 external link
Data Source Data ID Price
TRC
A173580 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312860 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3906834  H Acceptors
H Donor LogD (pH = 5.5) -1.5498263 
LogD (pH = 7.4) -2.858592  Log P 0.5466604 
Molar Refractivity 66.6512 cm3 Polarizability 22.118809 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
96-99°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A173580 external link
Trichloroethylene metabolite

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Werner, M., et al.: Chem. Res. Toxicol., 9, 41 (1996)
  • • Bruning, T., et al.: Toxicol. Sci., 41, 157 (1996)
  • • Newman, D., et al.: Drug Metab. Disposition, 35, 43 (1996)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle