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1217640-42-0 molecular structure
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2-(acetylsulfanyl)-N-[(1S,2S)-2-[2-(acetylsulfanyl)acetamido]cyclohexyl]acetamide

ChemBase ID: 162419
Molecular Formular: C14H22N2O4S2
Molecular Mass: 346.46548
Monoisotopic Mass: 346.10209919
SMILES and InChIs

SMILES:
C1CC[C@@H]([C@H](C1)NC(=O)CSC(=O)C)NC(=O)CSC(=O)C
Canonical SMILES:
O=C(N[C@H]1CCCC[C@@H]1NC(=O)CSC(=O)C)CSC(=O)C
InChI:
InChI=1S/C14H22N2O4S2/c1-9(17)21-7-13(19)15-11-5-3-4-6-12(11)16-14(20)8-22-10(2)18/h11-12H,3-8H2,1-2H3,(H,15,19)(H,16,20)/t11-,12-/m0/s1
InChIKey:
CFZAYVVXCBEZLA-RYUDHWBXSA-N

Cite this record

CBID:162419 http://www.chembase.cn/molecule-162419.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(acetylsulfanyl)-N-[(1S,2S)-2-[2-(acetylsulfanyl)acetamido]cyclohexyl]acetamide
IUPAC Traditional name
2-(acetylsulfanyl)-N-[(1S,2S)-2-[2-(acetylsulfanyl)acetamido]cyclohexyl]acetamide
Synonyms
rac trans-1,2-Bis(thioacetateacetamido)cyclohexane
CAS Number
1217640-42-0
PubChem SID
162256554
PubChem CID
29974404

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B585410 external link Add to cart
PubChem 29974404 external link
Data Source Data ID Price
TRC
B585410 external link Add to cart Please log in.
Data Source Data ID
PubChem 29974404 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.772089  H Acceptors
H Donor LogD (pH = 5.5) -0.23593457 
LogD (pH = 7.4) -0.23593459  Log P -0.23593457 
Molar Refractivity 87.4336 cm3 Polarizability 34.636066 Å3
Polar Surface Area 92.34 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
199-202°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Woycechowsky, K.J., et al.: Chem. Biol., 6, 871 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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