2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol

C12H14O2S8 — CID 10647066

IUPAC2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
SMILESOCCSC1=C(SCCO)SC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C12H14O2S8/c13-1-3-15-7-8(16-4-2-14)20-11(19-7)12-21-9-10(22-12)18-6-5-17-9/h13-14H,1-6H2
InChIKeyHUPSRNHHPKWVNJ-UHFFFAOYSA-N
MW446.78 g/mol
LogP5.26
Rot. Bonds6

About 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol

2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol (PubChem CID 10647066) has the molecular formula C12H14O2S8 and a molecular weight of 446.78 g/mol. Its IUPAC name is 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
PubChem CID10647066
Molecular FormulaC12H14O2S8
Molecular Weight446.78 g/mol
Exact Mass445.88
IUPAC Name2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
SMILESOCCSC1=C(SCCO)SC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C12H14O2S8/c13-1-3-15-7-8(16-4-2-14)20-11(19-7)12-21-9-10(22-12)18-6-5-17-9/h13-14H,1-6H2
InChIKeyHUPSRNHHPKWVNJ-UHFFFAOYSA-N
XLogP5.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.78
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol with MolForge

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Related Compounds

2-[[2-[4,5-Bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 5136326
2-[[2-[4,5-Bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-yl]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 123608552
[(5R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
CID 10501953
2-[[2-(5,6-Dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 11036059
[2-(5,6-Dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
CID 11350525
2-[[2-(5,6-Dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 15332313
[(2E)-2-[5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
CID 15339171
[(5R,6R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
CID 23635435
[2-(5,6-Dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
CID 74074260
[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
CID 101064871
[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
CID 101064872
[(5S,6S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
CID 101512658

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol?
The IUPAC name of 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol (CID 10647066) is 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol.
What is the SMILES notation for 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol?
The canonical SMILES for 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol is OCCSC1=C(SCCO)SC(=C2SC3=C(SCCS3)S2)S1.
What is the InChIKey of 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol?
The InChIKey is HUPSRNHHPKWVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S8/c13-1-3-15-7-8(16-4-2-14)20-11(19-7)12-21-9-10(22-12)18-6-5-17-9/h13-14H,1-6H2.
What are the key properties of 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol?
2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol has a molecular weight of 446.78 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol is sourced from PubChem (CID 10647066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).