2,2-bis(hydroxymethyl)propane-1,3-diol;dithiolane

C8H18O4S2 — CID 87447427

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;dithiolane
SMILESC1CSSC1.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C3H6S2/c6-1-5(2-7,3-8)4-9;1-2-4-5-3-1/h6-9H,1-4H2;1-3H2
InChIKeySWPJJDKUYRDKIK-UHFFFAOYSA-N
MW242.36 g/mol
LogP-0.29
Rot. Bonds4

About 2,2-bis(hydroxymethyl)propane-1,3-diol;dithiolane

2,2-bis(hydroxymethyl)propane-1,3-diol;dithiolane (PubChem CID 87447427) has the molecular formula C8H18O4S2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;dithiolane.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;dithiolane
PubChem CID87447427
Molecular FormulaC8H18O4S2
Molecular Weight242.36 g/mol
Exact Mass242.06
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;dithiolane
SMILESC1CSSC1.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C3H6S2/c6-1-5(2-7,3-8)4-9;1-2-4-5-3-1/h6-9H,1-4H2;1-3H2
InChIKeySWPJJDKUYRDKIK-UHFFFAOYSA-N
XLogP-0.29
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;dithiolane?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;dithiolane (CID 87447427) is 2,2-bis(hydroxymethyl)propane-1,3-diol;dithiolane.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;dithiolane?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;dithiolane is C1CSSC1.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;dithiolane?
The InChIKey is SWPJJDKUYRDKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C3H6S2/c6-1-5(2-7,3-8)4-9;1-2-4-5-3-1/h6-9H,1-4H2;1-3H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;dithiolane?
2,2-bis(hydroxymethyl)propane-1,3-diol;dithiolane has a molecular weight of 242.36 g/mol, XLogP of -0.29, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;dithiolane is sourced from PubChem (CID 87447427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).