2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrakis(sulfanyl)propanoic acid

C8H18O6S4 — CID 86747667

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrakis(sulfanyl)propanoic acid
SMILESO=C(O)C(S)(S)C(S)S.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C3H6O2S4/c6-1-5(2-7,3-8)4-9;4-1(5)3(8,9)2(6)7/h6-9H,1-4H2;2,6-9H,(H,4,5)
InChIKeyXQLGJSOZVUDHCP-UHFFFAOYSA-N
MW338.49 g/mol
LogP-1.25
Rot. Bonds6

About 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrakis(sulfanyl)propanoic acid

2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrakis(sulfanyl)propanoic acid (PubChem CID 86747667) has the molecular formula C8H18O6S4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrakis(sulfanyl)propanoic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrakis(sulfanyl)propanoic acid
PubChem CID86747667
Molecular FormulaC8H18O6S4
Molecular Weight338.49 g/mol
Exact Mass338.00
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrakis(sulfanyl)propanoic acid
SMILESO=C(O)C(S)(S)C(S)S.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C3H6O2S4/c6-1-5(2-7,3-8)4-9;4-1(5)3(8,9)2(6)7/h6-9H,1-4H2;2,6-9H,(H,4,5)
InChIKeyXQLGJSOZVUDHCP-UHFFFAOYSA-N
XLogP-1.25
TPSA118.22 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 5-1.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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;2,2,3,3-tetrakis(sulfanyl)propanoic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrakis(sulfanyl)propanoic acid (CID 86747667) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrakis(sulfanyl)propanoic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrakis(sulfanyl)propanoic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrakis(sulfanyl)propanoic acid is O=C(O)C(S)(S)C(S)S.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrakis(sulfanyl)propanoic acid?
The InChIKey is XQLGJSOZVUDHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C3H6O2S4/c6-1-5(2-7,3-8)4-9;4-1(5)3(8,9)2(6)7/h6-9H,1-4H2;2,6-9H,(H,4,5).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrakis(sulfanyl)propanoic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrakis(sulfanyl)propanoic acid has a molecular weight of 338.49 g/mol, XLogP of -1.25, 6 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrakis(sulfanyl)propanoic acid is sourced from PubChem (CID 86747667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).