1-(1,2,3-trihydroxypropyldisulfanyl)propane-1,2,3-triol

C6H14O6S2 — CID 87220682

IUPAC1-(1,2,3-trihydroxypropyldisulfanyl)propane-1,2,3-triol
SMILESOCC(O)C(O)SSC(O)C(O)CO
InChIInChI=1S/C6H14O6S2/c7-1-3(9)5(11)13-14-6(12)4(10)2-8/h3-12H,1-2H2
InChIKeyPJLQFIHKLAJWCZ-UHFFFAOYSA-N
MW246.31 g/mol
LogP-2.29
Rot. Bonds7

About 1-(1,2,3-trihydroxypropyldisulfanyl)propane-1,2,3-triol

1-(1,2,3-trihydroxypropyldisulfanyl)propane-1,2,3-triol (PubChem CID 87220682) has the molecular formula C6H14O6S2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(1,2,3-trihydroxypropyldisulfanyl)propane-1,2,3-triol.

Molecular Properties

Compound Name1-(1,2,3-trihydroxypropyldisulfanyl)propane-1,2,3-triol
PubChem CID87220682
Molecular FormulaC6H14O6S2
Molecular Weight246.31 g/mol
Exact Mass246.02
IUPAC Name1-(1,2,3-trihydroxypropyldisulfanyl)propane-1,2,3-triol
SMILESOCC(O)C(O)SSC(O)C(O)CO
InChIInChI=1S/C6H14O6S2/c7-1-3(9)5(11)13-14-6(12)4(10)2-8/h3-12H,1-2H2
InChIKeyPJLQFIHKLAJWCZ-UHFFFAOYSA-N
XLogP-2.29
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.31
LogP ≤ 5-2.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
(2S,3R)-1-(disulfanyl)butane-1,2,3,4-tetrol
CID 140970562
(2R,3R,5R)-hexane-1,2,3,5,6-pentol
CID 6451627
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;methane
CID 159810925
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
CID 173421469
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;methane
CID 155195650
butane-1,2,3,4-tetrol;phosphorous acid
CID 139511321
CID 87266813
CID 87266813

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-trihydroxypropyldisulfanyl)propane-1,2,3-triol?
The IUPAC name of 1-(1,2,3-trihydroxypropyldisulfanyl)propane-1,2,3-triol (CID 87220682) is 1-(1,2,3-trihydroxypropyldisulfanyl)propane-1,2,3-triol.
What is the SMILES notation for 1-(1,2,3-trihydroxypropyldisulfanyl)propane-1,2,3-triol?
The canonical SMILES for 1-(1,2,3-trihydroxypropyldisulfanyl)propane-1,2,3-triol is OCC(O)C(O)SSC(O)C(O)CO.
What is the InChIKey of 1-(1,2,3-trihydroxypropyldisulfanyl)propane-1,2,3-triol?
The InChIKey is PJLQFIHKLAJWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O6S2/c7-1-3(9)5(11)13-14-6(12)4(10)2-8/h3-12H,1-2H2.
What are the key properties of 1-(1,2,3-trihydroxypropyldisulfanyl)propane-1,2,3-triol?
1-(1,2,3-trihydroxypropyldisulfanyl)propane-1,2,3-triol has a molecular weight of 246.31 g/mol, XLogP of -2.29, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-trihydroxypropyldisulfanyl)propane-1,2,3-triol is sourced from PubChem (CID 87220682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).