[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate

C10H20O5S — CID 175923168

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate
SMILESO=C(CCCCS)OCC(CO)(CO)CO
InChIInChI=1S/C10H20O5S/c11-5-10(6-12,7-13)8-15-9(14)3-1-2-4-16/h11-13,16H,1-8H2
InChIKeyRNAWSEPWSVPFFU-UHFFFAOYSA-N
MW252.33 g/mol
LogP-0.41
Rot. Bonds9

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate (PubChem CID 175923168) has the molecular formula C10H20O5S and a molecular weight of 252.33 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate
PubChem CID175923168
Molecular FormulaC10H20O5S
Molecular Weight252.33 g/mol
Exact Mass252.10
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate
SMILESO=C(CCCCS)OCC(CO)(CO)CO
InChIInChI=1S/C10H20O5S/c11-5-10(6-12,7-13)8-15-9(14)3-1-2-4-16/h11-13,16H,1-8H2
InChIKeyRNAWSEPWSVPFFU-UHFFFAOYSA-N
XLogP-0.41
TPSA86.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
CID 22628743
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate
CID 87644917
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 8-oxooctanoate
CID 54054566
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 173171267
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate
CID 165179854
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate
CID 87881356
[2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate
CID 101287211
[2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate
CID 101287220

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate (CID 175923168) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate is O=C(CCCCS)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate?
The InChIKey is RNAWSEPWSVPFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5S/c11-5-10(6-12,7-13)8-15-9(14)3-1-2-4-16/h11-13,16H,1-8H2.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate has a molecular weight of 252.33 g/mol, XLogP of -0.41, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate is sourced from PubChem (CID 175923168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).