3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,2-bis(sulfanyl)propanedithioic acid

C8H16O4S4 — CID 87089199

IUPAC3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,2-bis(sulfanyl)propanedithioic acid
SMILESOCC(CO)(CO)COCC(S)(S)C(=S)S
InChIInChI=1S/C8H16O4S4/c9-1-7(2-10,3-11)4-12-5-8(15,16)6(13)14/h9-11,15-16H,1-5H2,(H,13,14)
InChIKeyXXDWQQNNTBOHPH-UHFFFAOYSA-N
MW304.48 g/mol
LogP-0.22
Rot. Bonds8

About 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,2-bis(sulfanyl)propanedithioic acid

3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,2-bis(sulfanyl)propanedithioic acid (PubChem CID 87089199) has the molecular formula C8H16O4S4 and a molecular weight of 304.48 g/mol. Its IUPAC name is 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,2-bis(sulfanyl)propanedithioic acid.

Molecular Properties

Compound Name3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,2-bis(sulfanyl)propanedithioic acid
PubChem CID87089199
Molecular FormulaC8H16O4S4
Molecular Weight304.48 g/mol
Exact Mass303.99
IUPAC Name3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,2-bis(sulfanyl)propanedithioic acid
SMILESOCC(CO)(CO)COCC(S)(S)C(=S)S
InChIInChI=1S/C8H16O4S4/c9-1-7(2-10,3-11)4-12-5-8(15,16)6(13)14/h9-11,15-16H,1-5H2,(H,13,14)
InChIKeyXXDWQQNNTBOHPH-UHFFFAOYSA-N
XLogP-0.22
TPSA69.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.48
LogP ≤ 5-0.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,2-bis(sulfanyl)propanedithioic acid?
The IUPAC name of 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,2-bis(sulfanyl)propanedithioic acid (CID 87089199) is 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,2-bis(sulfanyl)propanedithioic acid.
What is the SMILES notation for 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,2-bis(sulfanyl)propanedithioic acid?
The canonical SMILES for 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,2-bis(sulfanyl)propanedithioic acid is OCC(CO)(CO)COCC(S)(S)C(=S)S.
What is the InChIKey of 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,2-bis(sulfanyl)propanedithioic acid?
The InChIKey is XXDWQQNNTBOHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S4/c9-1-7(2-10,3-11)4-12-5-8(15,16)6(13)14/h9-11,15-16H,1-5H2,(H,13,14).
What are the key properties of 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,2-bis(sulfanyl)propanedithioic acid?
3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,2-bis(sulfanyl)propanedithioic acid has a molecular weight of 304.48 g/mol, XLogP of -0.22, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,2-bis(sulfanyl)propanedithioic acid is sourced from PubChem (CID 87089199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).