Home > Compound List > Compound details
16096-97-2 molecular structure
click picture or here to close

(2R,3R)-1,4-disulfanylbutane-2,3-diol

ChemBase ID: 155127
Molecular Formular: C4H10O2S2
Molecular Mass: 154.251
Monoisotopic Mass: 154.01222156
SMILES and InChIs

SMILES:
C([C@@H]([C@H](CS)O)O)S
Canonical SMILES:
SC[C@@H]([C@H](CS)O)O
InChI:
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1
InChIKey:
VHJLVAABSRFDPM-IMJSIDKUSA-N

Cite this record

CBID:155127 http://www.chembase.cn/molecule-155127.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-1,4-disulfanylbutane-2,3-diol
IUPAC Traditional name
L-dithiothreitol
Synonyms
L-DTT
Cleland reagent chiral
L-(-)-Dithiothreitol
(-)-Cleland’s Reagent
(2R,3R)-1,4-Dimercapto-2,3-butanediol
CAS Number
16096-97-2
EC Number
240-263-0
MDL Number
MFCD00064305
Beilstein Number
2036371
PubChem SID
24894326
162249265
PubChem CID
439196

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D9760 external link Add to cart Please log in.
Data Source Data ID
PubChem 439196 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.6162195  H Acceptors
H Donor LogD (pH = 5.5) -0.27845594 
LogD (pH = 7.4) -0.28087094  Log P -0.2784251 
Molar Refractivity 38.8438 cm3 Polarizability 15.481865 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)
Flash Point
110 °C expand Show data source
230 °F expand Show data source
RTECS
EK1612000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95% expand Show data source
Empirical Formula (Hill Notation)
C4H10O2S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D9760 external link
Application
Proposed as a stereoselective reducing agent for disulfide bridges in complex molecules.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle