[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxy-2-(tetrasulfanyl)acetate

C7H14O6S4 — CID 141080085

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxy-2-(tetrasulfanyl)acetate
SMILESO=C(OCC(CO)(CO)CO)C(O)SSSS
InChIInChI=1S/C7H14O6S4/c8-1-7(2-9,3-10)4-13-5(11)6(12)15-17-16-14/h6,8-10,12,14H,1-4H2
InChIKeyWGFDGQWFDVGXKA-UHFFFAOYSA-N
MW322.45 g/mol
LogP-0.31
Rot. Bonds9

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxy-2-(tetrasulfanyl)acetate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxy-2-(tetrasulfanyl)acetate (PubChem CID 141080085) has the molecular formula C7H14O6S4 and a molecular weight of 322.45 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxy-2-(tetrasulfanyl)acetate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxy-2-(tetrasulfanyl)acetate
PubChem CID141080085
Molecular FormulaC7H14O6S4
Molecular Weight322.45 g/mol
Exact Mass321.97
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxy-2-(tetrasulfanyl)acetate
SMILESO=C(OCC(CO)(CO)CO)C(O)SSSS
InChIInChI=1S/C7H14O6S4/c8-1-7(2-9,3-10)4-13-5(11)6(12)15-17-16-14/h6,8-10,12,14H,1-4H2
InChIKeyWGFDGQWFDVGXKA-UHFFFAOYSA-N
XLogP-0.31
TPSA107.22 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 5-0.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-sulfanylbutanoate
CID 155664820
[2,2-bis(carbamoyloxymethyl)-3-hydroxypropyl] carbamate
CID 23571865
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-hydroxy-16-methylheptadecanoate
CID 141454855
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-tris(sulfanyl)propanoate
CID 54558149
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
CID 22628743
2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 137404857
2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate
CID 160951449
[2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate
CID 159388284
carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 174825225
tetrasulfanyl carbamate
CID 87921024
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate
CID 87644917
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate
CID 175923168

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxy-2-(tetrasulfanyl)acetate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxy-2-(tetrasulfanyl)acetate (CID 141080085) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxy-2-(tetrasulfanyl)acetate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxy-2-(tetrasulfanyl)acetate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxy-2-(tetrasulfanyl)acetate is O=C(OCC(CO)(CO)CO)C(O)SSSS.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxy-2-(tetrasulfanyl)acetate?
The InChIKey is WGFDGQWFDVGXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O6S4/c8-1-7(2-9,3-10)4-13-5(11)6(12)15-17-16-14/h6,8-10,12,14H,1-4H2.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxy-2-(tetrasulfanyl)acetate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxy-2-(tetrasulfanyl)acetate has a molecular weight of 322.45 g/mol, XLogP of -0.31, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxy-2-(tetrasulfanyl)acetate is sourced from PubChem (CID 141080085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).