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20688-37-3 molecular structure
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(3S,4S)-3-amino-4-hydroxy-1λ6-thiolane-1,1-dione

ChemBase ID: 310491
Molecular Formular: C4H9NO3S
Molecular Mass: 151.18416
Monoisotopic Mass: 151.03031415
SMILES and InChIs

SMILES:
S1(=O)(=O)C[C@H]([C@@H](C1)O)N
Canonical SMILES:
O[C@@H]1CS(=O)(=O)C[C@H]1N
InChI:
InChI=1S/C4H9NO3S/c5-3-1-9(7,8)2-4(3)6/h3-4,6H,1-2,5H2/t3-,4-/m1/s1
InChIKey:
REXPOWCRPFUCHS-QWWZWVQMSA-N

Cite this record

CBID:310491 http://www.chembase.cn/molecule-310491.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S)-3-amino-4-hydroxy-1λ6-thiolane-1,1-dione
IUPAC Traditional name
(3S,4S)-3-amino-4-hydroxy-1λ6-thiolane-1,1-dione
Synonyms
rac-(3S,4S)-4-aminotetrahydrothiophene-3-ol 1,1-dioxide
CAS Number
20688-37-3
MDL Number
MFCD05668168

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.9736257  LogD (pH = 7.4) -3.2827282 
Log P -2.53567  Molar Refractivity 31.1533 cm3
Polarizability 13.809558 Å3 Polar Surface Area 80.39 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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