3-[3-(2,3-dihydroxypropyldisulfanyl)propyldisulfanyl]propane-1,2-diol

C9H20O4S4 — CID 22572360

IUPAC3-[3-(2,3-dihydroxypropyldisulfanyl)propyldisulfanyl]propane-1,2-diol
SMILESOCC(O)CSSCCCSSCC(O)CO
InChIInChI=1S/C9H20O4S4/c10-4-8(12)6-16-14-2-1-3-15-17-7-9(13)5-11/h8-13H,1-7H2
InChIKeySHIMTELHPVIVTG-UHFFFAOYSA-N
MW320.52 g/mol
LogP0.85
Rot. Bonds12

About 3-[3-(2,3-dihydroxypropyldisulfanyl)propyldisulfanyl]propane-1,2-diol

3-[3-(2,3-dihydroxypropyldisulfanyl)propyldisulfanyl]propane-1,2-diol (PubChem CID 22572360) has the molecular formula C9H20O4S4 and a molecular weight of 320.52 g/mol. Its IUPAC name is 3-[3-(2,3-dihydroxypropyldisulfanyl)propyldisulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-(2,3-dihydroxypropyldisulfanyl)propyldisulfanyl]propane-1,2-diol
PubChem CID22572360
Molecular FormulaC9H20O4S4
Molecular Weight320.52 g/mol
Exact Mass320.02
IUPAC Name3-[3-(2,3-dihydroxypropyldisulfanyl)propyldisulfanyl]propane-1,2-diol
SMILESOCC(O)CSSCCCSSCC(O)CO
InChIInChI=1S/C9H20O4S4/c10-4-8(12)6-16-14-2-1-3-15-17-7-9(13)5-11/h8-13H,1-7H2
InChIKeySHIMTELHPVIVTG-UHFFFAOYSA-N
XLogP0.85
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydroxypropyldisulfanyl)propyldisulfanyl]propane-1,2-diol?
The IUPAC name of 3-[3-(2,3-dihydroxypropyldisulfanyl)propyldisulfanyl]propane-1,2-diol (CID 22572360) is 3-[3-(2,3-dihydroxypropyldisulfanyl)propyldisulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[3-(2,3-dihydroxypropyldisulfanyl)propyldisulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[3-(2,3-dihydroxypropyldisulfanyl)propyldisulfanyl]propane-1,2-diol is OCC(O)CSSCCCSSCC(O)CO.
What is the InChIKey of 3-[3-(2,3-dihydroxypropyldisulfanyl)propyldisulfanyl]propane-1,2-diol?
The InChIKey is SHIMTELHPVIVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S4/c10-4-8(12)6-16-14-2-1-3-15-17-7-9(13)5-11/h8-13H,1-7H2.
What are the key properties of 3-[3-(2,3-dihydroxypropyldisulfanyl)propyldisulfanyl]propane-1,2-diol?
3-[3-(2,3-dihydroxypropyldisulfanyl)propyldisulfanyl]propane-1,2-diol has a molecular weight of 320.52 g/mol, XLogP of 0.85, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydroxypropyldisulfanyl)propyldisulfanyl]propane-1,2-diol is sourced from PubChem (CID 22572360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).