[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-tris(sulfanyl)propanoate

C8H16O5S3 — CID 54558149

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-tris(sulfanyl)propanoate
SMILESO=C(OCC(CO)(CO)CO)C(S)(S)CS
InChIInChI=1S/C8H16O5S3/c9-1-7(2-10,3-11)4-13-6(12)8(15,16)5-14/h9-11,14-16H,1-5H2
InChIKeyZOPZFQNRTMHXDT-UHFFFAOYSA-N
MW288.41 g/mol
LogP-1.02
Rot. Bonds7

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-tris(sulfanyl)propanoate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-tris(sulfanyl)propanoate (PubChem CID 54558149) has the molecular formula C8H16O5S3 and a molecular weight of 288.41 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-tris(sulfanyl)propanoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-tris(sulfanyl)propanoate
PubChem CID54558149
Molecular FormulaC8H16O5S3
Molecular Weight288.41 g/mol
Exact Mass288.02
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-tris(sulfanyl)propanoate
SMILESO=C(OCC(CO)(CO)CO)C(S)(S)CS
InChIInChI=1S/C8H16O5S3/c9-1-7(2-10,3-11)4-13-6(12)8(15,16)5-14/h9-11,14-16H,1-5H2
InChIKeyZOPZFQNRTMHXDT-UHFFFAOYSA-N
XLogP-1.02
TPSA86.99 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.41
LogP ≤ 5-1.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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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Related Compounds

2,2-bis(hydroxymethyl)butyl 2,2-bis(sulfanyl)-2-sulfanyloxyacetate
CID 87135604
[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
[2,2-bis(carbamoyloxymethyl)-3-hydroxypropyl] carbamate
CID 23571865
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate
CID 175923168
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-sulfanylbutanoate
CID 155664820
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-tris(sulfanyl)propanoic acid
CID 18006043
[2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate
CID 140560376
2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate
CID 160951449
carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 174825225
[3-[3-[3-[3-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 88981172
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-trioctadecylhenicosanoate
CID 142637799
[2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate
CID 59676553

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-tris(sulfanyl)propanoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-tris(sulfanyl)propanoate (CID 54558149) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-tris(sulfanyl)propanoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-tris(sulfanyl)propanoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-tris(sulfanyl)propanoate is O=C(OCC(CO)(CO)CO)C(S)(S)CS.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-tris(sulfanyl)propanoate?
The InChIKey is ZOPZFQNRTMHXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5S3/c9-1-7(2-10,3-11)4-13-6(12)8(15,16)5-14/h9-11,14-16H,1-5H2.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-tris(sulfanyl)propanoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-tris(sulfanyl)propanoate has a molecular weight of 288.41 g/mol, XLogP of -1.02, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-tris(sulfanyl)propanoate is sourced from PubChem (CID 54558149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).