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14193-38-5 molecular structure
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(4S,5S)-1,2-dithiane-4,5-diol

ChemBase ID: 130650
Molecular Formular: C4H8O2S2
Molecular Mass: 152.23512
Monoisotopic Mass: 151.9965715
SMILES and InChIs

SMILES:
C1[C@H]([C@@H](CSS1)O)O
Canonical SMILES:
O[C@@H]1CSSC[C@H]1O
InChI:
InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m1/s1
InChIKey:
YPGMOWHXEQDBBV-QWWZWVQMSA-N

Cite this record

CBID:130650 http://www.chembase.cn/molecule-130650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S,5S)-1,2-dithiane-4,5-diol
IUPAC Traditional name
(4S,5S)-1,2-dithiane-4,5-diol
Synonyms
trans-4,5-Dihydroxy-1,2-dithiane
反式-1,2-二噻烷-4,5-二醇
氧化 DTT
反式-4,5-二羟基-1,2-二噻烷
CAS Number
14193-38-5
EC Number
238-047-6
MDL Number
MFCD00006661
PubChem SID
24893760
162224928
PubChem CID
445528

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D3511 external link Add to cart Please log in.
Data Source Data ID
PubChem 445528 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.476841  H Acceptors
H Donor LogD (pH = 5.5) -0.59099054 
LogD (pH = 7.4) -0.5909909  Log P -0.59099054 
Molar Refractivity 37.2684 cm3 Polarizability 14.821139 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
130-132 °C(lit.) expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D3511 external link
Linkage
二硫苏糖醇 (DTT) 的氧化型。
包装
1, 5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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