4,5-bis(hydroxymethyl)-1,3-dithiol-2-one

C5H6O3S2 — CID 86190340

IUPAC4,5-bis(hydroxymethyl)-1,3-dithiol-2-one
SMILESO=c1sc(CO)c(CO)s1
InChIInChI=1S/C5H6O3S2/c6-1-3-4(2-7)10-5(8)9-3/h6-7H,1-2H2
InChIKeyUJIGHUUHSHMYGG-UHFFFAOYSA-N
MW178.23 g/mol
LogP0.15
Rot. Bonds2

About 4,5-bis(hydroxymethyl)-1,3-dithiol-2-one

4,5-bis(hydroxymethyl)-1,3-dithiol-2-one (PubChem CID 86190340) has the molecular formula C5H6O3S2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4,5-bis(hydroxymethyl)-1,3-dithiol-2-one.

Molecular Properties

Compound Name4,5-bis(hydroxymethyl)-1,3-dithiol-2-one
PubChem CID86190340
Molecular FormulaC5H6O3S2
Molecular Weight178.23 g/mol
Exact Mass177.98
IUPAC Name4,5-bis(hydroxymethyl)-1,3-dithiol-2-one
SMILESO=c1sc(CO)c(CO)s1
InChIInChI=1S/C5H6O3S2/c6-1-3-4(2-7)10-5(8)9-3/h6-7H,1-2H2
InChIKeyUJIGHUUHSHMYGG-UHFFFAOYSA-N
XLogP0.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-Bis(hydroxymethyl)-1,3-dithiole-2-thione
CID 10465233
[5-(Hydroxymethyl)-1,3-dithiol-4-yl]methanol
CID 141171965
[5-(Hydroxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methanol
CID 10013363

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(hydroxymethyl)-1,3-dithiol-2-one?
The IUPAC name of 4,5-bis(hydroxymethyl)-1,3-dithiol-2-one (CID 86190340) is 4,5-bis(hydroxymethyl)-1,3-dithiol-2-one.
What is the SMILES notation for 4,5-bis(hydroxymethyl)-1,3-dithiol-2-one?
The canonical SMILES for 4,5-bis(hydroxymethyl)-1,3-dithiol-2-one is O=c1sc(CO)c(CO)s1.
What is the InChIKey of 4,5-bis(hydroxymethyl)-1,3-dithiol-2-one?
The InChIKey is UJIGHUUHSHMYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3S2/c6-1-3-4(2-7)10-5(8)9-3/h6-7H,1-2H2.
What are the key properties of 4,5-bis(hydroxymethyl)-1,3-dithiol-2-one?
4,5-bis(hydroxymethyl)-1,3-dithiol-2-one has a molecular weight of 178.23 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(hydroxymethyl)-1,3-dithiol-2-one is sourced from PubChem (CID 86190340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).