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13821-57-3 molecular structure
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2-({4-[(carboxymethyl)sulfanyl]butyl}sulfanyl)acetic acid

ChemBase ID: 108443
Molecular Formular: C8H14O4S2
Molecular Mass: 238.32436
Monoisotopic Mass: 238.03335093
SMILES and InChIs

SMILES:
OC(=O)CSCCCCSCC(=O)O
Canonical SMILES:
OC(=O)CSCCCCSCC(=O)O
InChI:
InChI=1S/C8H14O4S2/c9-7(10)5-13-3-1-2-4-14-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
InChIKey:
YYQVDRBXQVJUHE-UHFFFAOYSA-N

Cite this record

CBID:108443 http://www.chembase.cn/molecule-108443.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({4-[(carboxymethyl)sulfanyl]butyl}sulfanyl)acetic acid
IUPAC Traditional name
({4-[(carboxymethyl)sulfanyl]butyl}sulfanyl)acetic acid
Synonyms
1,4-bis(CARBOXYMETHYLMERCAPTO)BUTANE
CAS Number
13821-57-3
PubChem SID
162095484
PubChem CID
253124

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05207376 external link Add to cart Please log in.
Data Source Data ID
PubChem 253124 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1666965  H Acceptors
H Donor LogD (pH = 5.5) -1.1491791 
LogD (pH = 7.4) -4.6784534  Log P 0.9786994 
Molar Refractivity 57.8872 cm3 Polarizability 22.726292 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05207376 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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