2,2-bis(2-hydroxyethylsulfanylmethyl)propane-1,3-diol

C9H20O4S2 — CID 54192235

IUPAC2,2-bis(2-hydroxyethylsulfanylmethyl)propane-1,3-diol
SMILESOCCSCC(CO)(CO)CSCCO
InChIInChI=1S/C9H20O4S2/c10-1-3-14-7-9(5-12,6-13)8-15-4-2-11/h10-13H,1-8H2
InChIKeyPJIGMGVBBHLMCI-UHFFFAOYSA-N
MW256.39 g/mol
LogP-0.59
Rot. Bonds10

About 2,2-bis(2-hydroxyethylsulfanylmethyl)propane-1,3-diol

2,2-bis(2-hydroxyethylsulfanylmethyl)propane-1,3-diol (PubChem CID 54192235) has the molecular formula C9H20O4S2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2,2-bis(2-hydroxyethylsulfanylmethyl)propane-1,3-diol.

Molecular Properties

Compound Name2,2-bis(2-hydroxyethylsulfanylmethyl)propane-1,3-diol
PubChem CID54192235
Molecular FormulaC9H20O4S2
Molecular Weight256.39 g/mol
Exact Mass256.08
IUPAC Name2,2-bis(2-hydroxyethylsulfanylmethyl)propane-1,3-diol
SMILESOCCSCC(CO)(CO)CSCCO
InChIInChI=1S/C9H20O4S2/c10-1-3-14-7-9(5-12,6-13)8-15-4-2-11/h10-13H,1-8H2
InChIKeyPJIGMGVBBHLMCI-UHFFFAOYSA-N
XLogP-0.59
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-Bis(2-hydroxyethylthio)butane
CID 81927
1-Propanol, 3,3'-[1,2-ethanediylbis(thio)]bis-
CID 548322
3-((4-((3-Hydroxypropyl)thio)butyl)thio)-1-propanol
CID 373737
3-[3-(3-Hydroxypropylsulfanyl)propylsulfanyl]propan-1-ol
CID 12513960
2,2-Bis(acetylthiomethyl)-1,3-propandiol
CID 129868387
[3,11,11-Tris(hydroxymethyl)-1,5,9,13-tetrathiacyclohexadec-3-yl]methanol
CID 139122882
1-(2-Hydroxyethylthio)-4-(2-hydroxyethyldithio)butane
CID 91750946
2-(Hydroxymethyl)-2-propylsulfanylpropane-1,3-diol
CID 13136534
3-[5-(3-Hydroxypropylsulfanyl)pentylsulfanyl]propan-1-ol
CID 19065809
2,3-Bis(2-hydroxyethylsulfanyl)propan-1-ol
CID 19777080
4-[3-(4-Hydroxybutylsulfanyl)propylsulfanyl]butan-1-ol
CID 19812495
2-(2-Hydroxyethylsulfanyl)ethanol;2-(1-hydroxypropan-2-ylsulfanyl)propan-1-ol
CID 20139538

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-hydroxyethylsulfanylmethyl)propane-1,3-diol?
The IUPAC name of 2,2-bis(2-hydroxyethylsulfanylmethyl)propane-1,3-diol (CID 54192235) is 2,2-bis(2-hydroxyethylsulfanylmethyl)propane-1,3-diol.
What is the SMILES notation for 2,2-bis(2-hydroxyethylsulfanylmethyl)propane-1,3-diol?
The canonical SMILES for 2,2-bis(2-hydroxyethylsulfanylmethyl)propane-1,3-diol is OCCSCC(CO)(CO)CSCCO.
What is the InChIKey of 2,2-bis(2-hydroxyethylsulfanylmethyl)propane-1,3-diol?
The InChIKey is PJIGMGVBBHLMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S2/c10-1-3-14-7-9(5-12,6-13)8-15-4-2-11/h10-13H,1-8H2.
What are the key properties of 2,2-bis(2-hydroxyethylsulfanylmethyl)propane-1,3-diol?
2,2-bis(2-hydroxyethylsulfanylmethyl)propane-1,3-diol has a molecular weight of 256.39 g/mol, XLogP of -0.59, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-hydroxyethylsulfanylmethyl)propane-1,3-diol is sourced from PubChem (CID 54192235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).