2,2-bis(hydroxymethyl)propane-1,3-diol;3-(disulfanyl)propanedithioic acid

C8H18O4S4 — CID 88516627

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;3-(disulfanyl)propanedithioic acid
SMILESOCC(CO)(CO)CO.S=C(S)CCSS
InChIInChI=1S/C5H12O4.C3H6S4/c6-1-5(2-7,3-8)4-9;4-3(5)1-2-7-6/h6-9H,1-4H2;6H,1-2H2,(H,4,5)
InChIKeyHAQUNVOAJZTXTD-UHFFFAOYSA-N
MW306.50 g/mol
LogP0.15
Rot. Bonds7

About 2,2-bis(hydroxymethyl)propane-1,3-diol;3-(disulfanyl)propanedithioic acid

2,2-bis(hydroxymethyl)propane-1,3-diol;3-(disulfanyl)propanedithioic acid (PubChem CID 88516627) has the molecular formula C8H18O4S4 and a molecular weight of 306.50 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;3-(disulfanyl)propanedithioic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;3-(disulfanyl)propanedithioic acid
PubChem CID88516627
Molecular FormulaC8H18O4S4
Molecular Weight306.50 g/mol
Exact Mass306.01
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;3-(disulfanyl)propanedithioic acid
SMILESOCC(CO)(CO)CO.S=C(S)CCSS
InChIInChI=1S/C5H12O4.C3H6S4/c6-1-5(2-7,3-8)4-9;4-3(5)1-2-7-6/h6-9H,1-4H2;6H,1-2H2,(H,4,5)
InChIKeyHAQUNVOAJZTXTD-UHFFFAOYSA-N
XLogP0.15
TPSA80.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.50
LogP ≤ 50.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[Bis(sulfanyl)-sulfanyloxymethyl]-2-(hydroxymethyl)-1-sulfanylpropane-1,3-diol
CID 21523671
2,2-Bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)hexanedithioic acid
CID 21801103
2,2-Bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)pentanedithioic acid
CID 21801108
2,2-Bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)propanedithioic acid
CID 22025790
2,2-Bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)butanedithioic acid
CID 22737540
3-(1-Sulfanylpropoxy)-2,2-bis(1-sulfanylpropoxymethyl)propan-1-ol
CID 56984887
3-(3-Sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propan-1-ol
CID 57023727
2-[[2,2-Bis(hydroxymethyl)-3-sulfanylpropoxy]methyl]-2-(sulfanylmethyl)propane-1,3-diol
CID 87063717
3-[3-Hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,2-bis(sulfanyl)propanedithioic acid
CID 87089199
2,2-Bis(hydroxymethyl)propane-1,3-diol;dithiolane
CID 87447427
2-(Hydroxymethyl)-2-[sulfanyl(sulfanyloxy)methyl]propane-1,3-diol
CID 89654449
2,2-Bis(hydroxymethyl)-1,1,3-tris(sulfanyl)propane-1,3-diol
CID 140207056

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;3-(disulfanyl)propanedithioic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;3-(disulfanyl)propanedithioic acid (CID 88516627) is 2,2-bis(hydroxymethyl)propane-1,3-diol;3-(disulfanyl)propanedithioic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;3-(disulfanyl)propanedithioic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;3-(disulfanyl)propanedithioic acid is OCC(CO)(CO)CO.S=C(S)CCSS.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;3-(disulfanyl)propanedithioic acid?
The InChIKey is HAQUNVOAJZTXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C3H6S4/c6-1-5(2-7,3-8)4-9;4-3(5)1-2-7-6/h6-9H,1-4H2;6H,1-2H2,(H,4,5).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;3-(disulfanyl)propanedithioic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;3-(disulfanyl)propanedithioic acid has a molecular weight of 306.50 g/mol, XLogP of 0.15, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;3-(disulfanyl)propanedithioic acid is sourced from PubChem (CID 88516627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).