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

C8H18O5S2 — CID 88779973

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;ethoxymethanedithioic acid
SMILESCCOC(=S)S.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C3H6OS2/c6-1-5(2-7,3-8)4-9;1-2-4-3(5)6/h6-9H,1-4H2;2H2,1H3,(H,5,6)
InChIKeyJSQHCHAXYVSNFQ-UHFFFAOYSA-N
MW258.36 g/mol
LogP-0.82
Rot. Bonds5

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

2,2-bis(hydroxymethyl)propane-1,3-diol;ethoxymethanedithioic acid (PubChem CID 88779973) has the molecular formula C8H18O5S2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;ethoxymethanedithioic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;ethoxymethanedithioic acid
PubChem CID88779973
Molecular FormulaC8H18O5S2
Molecular Weight258.36 g/mol
Exact Mass258.06
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;ethoxymethanedithioic acid
SMILESCCOC(=S)S.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C3H6OS2/c6-1-5(2-7,3-8)4-9;1-2-4-3(5)6/h6-9H,1-4H2;2H2,1H3,(H,5,6)
InChIKeyJSQHCHAXYVSNFQ-UHFFFAOYSA-N
XLogP-0.82
TPSA90.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;ethoxymethanedithioic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;ethoxymethanedithioic acid (CID 88779973) is 2,2-bis(hydroxymethyl)propane-1,3-diol;ethoxymethanedithioic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;ethoxymethanedithioic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;ethoxymethanedithioic acid is CCOC(=S)S.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;ethoxymethanedithioic acid?
The InChIKey is JSQHCHAXYVSNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C3H6OS2/c6-1-5(2-7,3-8)4-9;1-2-4-3(5)6/h6-9H,1-4H2;2H2,1H3,(H,5,6).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;ethoxymethanedithioic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;ethoxymethanedithioic acid has a molecular weight of 258.36 g/mol, XLogP of -0.82, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;ethoxymethanedithioic acid is sourced from PubChem (CID 88779973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).