3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl]propanoic acid

C8H16O6S4 — CID 87076358

IUPAC3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl]propanoic acid
SMILESO=C(O)CCSSSSOCC(CO)(CO)CO
InChIInChI=1S/C8H16O6S4/c9-3-8(4-10,5-11)6-14-16-18-17-15-2-1-7(12)13/h9-11H,1-6H2,(H,12,13)
InChIKeyYTGNKZGPANHIQC-UHFFFAOYSA-N
MW336.48 g/mol
LogP1.03
Rot. Bonds12

About 3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl]propanoic acid

3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl]propanoic acid (PubChem CID 87076358) has the molecular formula C8H16O6S4 and a molecular weight of 336.48 g/mol. Its IUPAC name is 3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl]propanoic acid
PubChem CID87076358
Molecular FormulaC8H16O6S4
Molecular Weight336.48 g/mol
Exact Mass335.98
IUPAC Name3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl]propanoic acid
SMILESO=C(O)CCSSSSOCC(CO)(CO)CO
InChIInChI=1S/C8H16O6S4/c9-3-8(4-10,5-11)6-14-16-18-17-15-2-1-7(12)13/h9-11H,1-6H2,(H,12,13)
InChIKeyYTGNKZGPANHIQC-UHFFFAOYSA-N
XLogP1.03
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl] propanoate
CID 87068897
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)
CID 173039595
CID 58386247
CID 58386247
3,3-bis(hydroxymethyl)pentanedioic acid
CID 19985419
docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87517371
4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid
CID 162054607
carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 174825225
acetic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 159579214
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid)
CID 161074725
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid)
CID 158698532
carbon dioxide;3-(ethyltrisulfanyl)propanoic acid
CID 161337065
3-(hydroxymethylsulfanyl)propanoic acid
CID 54452480

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl]propanoic acid?
The IUPAC name of 3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl]propanoic acid (CID 87076358) is 3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl]propanoic acid is O=C(O)CCSSSSOCC(CO)(CO)CO.
What is the InChIKey of 3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl]propanoic acid?
The InChIKey is YTGNKZGPANHIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O6S4/c9-3-8(4-10,5-11)6-14-16-18-17-15-2-1-7(12)13/h9-11H,1-6H2,(H,12,13).
What are the key properties of 3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl]propanoic acid?
3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl]propanoic acid has a molecular weight of 336.48 g/mol, XLogP of 1.03, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl]propanoic acid is sourced from PubChem (CID 87076358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).