5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one

C6H6O2S4 — CID 15369474

IUPAC5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
SMILESO=c1sc2c(s1)SC(CO)CS2
InChIInChI=1S/C6H6O2S4/c7-1-3-2-9-4-5(10-3)12-6(8)11-4/h3,7H,1-2H2
InChIKeyUUAYCQGOARUELF-UHFFFAOYSA-N
MW238.38 g/mol
LogP1.73
Rot. Bonds1

About 5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one

5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one (PubChem CID 15369474) has the molecular formula C6H6O2S4 and a molecular weight of 238.38 g/mol. Its IUPAC name is 5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
PubChem CID15369474
Molecular FormulaC6H6O2S4
Molecular Weight238.38 g/mol
Exact Mass237.93
IUPAC Name5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
SMILESO=c1sc2c(s1)SC(CO)CS2
InChIInChI=1S/C6H6O2S4/c7-1-3-2-9-4-5(10-3)12-6(8)11-4/h3,7H,1-2H2
InChIKeyUUAYCQGOARUELF-UHFFFAOYSA-N
XLogP1.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
CID 1898323
(5S)-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
CID 1898324
5-(Hydroxymethyl)-5,6-dihydro[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
CID 2865079
(5R,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
CID 14250612
5-(2-Hydroxyethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
CID 85850068
[(5S,6S)-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
CID 122383911
[(5R,6R)-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
CID 122383912

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one?
The IUPAC name of 5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one (CID 15369474) is 5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one?
The canonical SMILES for 5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one is O=c1sc2c(s1)SC(CO)CS2.
What is the InChIKey of 5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one?
The InChIKey is UUAYCQGOARUELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2S4/c7-1-3-2-9-4-5(10-3)12-6(8)11-4/h3,7H,1-2H2.
What are the key properties of 5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one?
5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one has a molecular weight of 238.38 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one is sourced from PubChem (CID 15369474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).