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

C6H4O2S4 — CID 102119438

IUPAC5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
SMILESO=c1sc2c(s1)SC(CO)=CS2
InChIInChI=1S/C6H4O2S4/c7-1-3-2-9-4-5(10-3)12-6(8)11-4/h2,7H,1H2
InChIKeyKSXBYGWBILQPEW-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.20
Rot. Bonds1

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

5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one (PubChem CID 102119438) has the molecular formula C6H4O2S4 and a molecular weight of 236.36 g/mol. Its IUPAC name is 5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
PubChem CID102119438
Molecular FormulaC6H4O2S4
Molecular Weight236.36 g/mol
Exact Mass235.91
IUPAC Name5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
SMILESO=c1sc2c(s1)SC(CO)=CS2
InChIInChI=1S/C6H4O2S4/c7-1-3-2-9-4-5(10-3)12-6(8)11-4/h2,7H,1H2
InChIKeyKSXBYGWBILQPEW-UHFFFAOYSA-N
XLogP2.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5,6-Dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]methanol
CID 10860335
1,3-Dithiol-4-ylmethanol
CID 141027784
5-(Hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
CID 102119439

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one?
The IUPAC name of 5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one (CID 102119438) is 5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one?
The canonical SMILES for 5-(hydroxymethyl)-[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)-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one?
The InChIKey is KSXBYGWBILQPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2S4/c7-1-3-2-9-4-5(10-3)12-6(8)11-4/h2,7H,1H2.
What are the key properties of 5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one?
5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one has a molecular weight of 236.36 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one is sourced from PubChem (CID 102119438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).