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

C8H16O6S4 — CID 87068897

IUPAC[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl] propanoate
SMILESCCC(=O)OSSSSOCC(CO)(CO)CO
InChIInChI=1S/C8H16O6S4/c1-2-7(12)14-16-18-17-15-13-6-8(3-9,4-10)5-11/h9-11H,2-6H2,1H3
InChIKeyKFPVWZIIPFDLMX-UHFFFAOYSA-N
MW336.48 g/mol
LogP1.43
Rot. Bonds11

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

[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl] propanoate (PubChem CID 87068897) has the molecular formula C8H16O6S4 and a molecular weight of 336.48 g/mol. Its IUPAC name is [[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl] propanoate.

Molecular Properties

Compound Name[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl] propanoate
PubChem CID87068897
Molecular FormulaC8H16O6S4
Molecular Weight336.48 g/mol
Exact Mass335.98
IUPAC Name[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl] propanoate
SMILESCCC(=O)OSSSSOCC(CO)(CO)CO
InChIInChI=1S/C8H16O6S4/c1-2-7(12)14-16-18-17-15-13-6-8(3-9,4-10)5-11/h9-11H,2-6H2,1H3
InChIKeyKFPVWZIIPFDLMX-UHFFFAOYSA-N
XLogP1.43
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl]propanoic acid
CID 87076358
2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate
CID 160951449
acetic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 159579214
chloromethylsulfanyl propanoate
CID 174530983
propanoyl (113C)propanoate
CID 91179573
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate
CID 158250624
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-sulfanylbutanoate
CID 155664820
CID 59894625
CID 59894625
[2-methyl-2-(propanoyloxymethyl)butyl] propanoate
CID 89167745
2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate
CID 175019515
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
CID 22964769

Frequently Asked Questions

What is the IUPAC name of [[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl] propanoate?
The IUPAC name of [[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl] propanoate (CID 87068897) is [[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl] propanoate.
What is the SMILES notation for [[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl] propanoate?
The canonical SMILES for [[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl] propanoate is CCC(=O)OSSSSOCC(CO)(CO)CO.
What is the InChIKey of [[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl] propanoate?
The InChIKey is KFPVWZIIPFDLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O6S4/c1-2-7(12)14-16-18-17-15-13-6-8(3-9,4-10)5-11/h9-11H,2-6H2,1H3.
What are the key properties of [[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl] propanoate?
[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl] propanoate has a molecular weight of 336.48 g/mol, XLogP of 1.43, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]tetrasulfanyl] propanoate is sourced from PubChem (CID 87068897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).