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

C6H6OS5 — CID 2865079

IUPAC5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
SMILESOCC1CSc2sc(=S)sc2S1
InChIInChI=1S/C6H6OS5/c7-1-3-2-9-4-5(10-3)12-6(8)11-4/h3,7H,1-2H2
InChIKeySEGMENKGJVBUQK-UHFFFAOYSA-N
MW254.45 g/mol
LogP3.10
Rot. Bonds1

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

5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione (PubChem CID 2865079) has the molecular formula C6H6OS5 and a molecular weight of 254.45 g/mol. Its IUPAC name is 5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione.

Molecular Properties

Compound Name5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
PubChem CID2865079
Molecular FormulaC6H6OS5
Molecular Weight254.45 g/mol
Exact Mass253.90
IUPAC Name5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
SMILESOCC1CSc2sc(=S)sc2S1
InChIInChI=1S/C6H6OS5/c7-1-3-2-9-4-5(10-3)12-6(8)11-4/h3,7H,1-2H2
InChIKeySEGMENKGJVBUQK-UHFFFAOYSA-N
XLogP3.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione?
The IUPAC name of 5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione (CID 2865079) is 5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione.
What is the SMILES notation for 5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione?
The canonical SMILES for 5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione is OCC1CSc2sc(=S)sc2S1.
What is the InChIKey of 5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione?
The InChIKey is SEGMENKGJVBUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6OS5/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]dithiine-2-thione?
5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione has a molecular weight of 254.45 g/mol, XLogP of 3.10, 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]dithiine-2-thione is sourced from PubChem (CID 2865079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).