[(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

C12H12O2S8 — CID 23635435

IUPAC[(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
SMILESOC[C@H]1SC2=C(SC(=C3SC4=C(SCCS4)S3)S2)S[C@@H]1CO
InChIInChI=1S/C12H12O2S8/c13-3-5-6(4-14)18-10-9(17-5)21-12(22-10)11-19-7-8(20-11)16-2-1-15-7/h5-6,13-14H,1-4H2/t5-,6-/m1/s1
InChIKeyCFJAJBKMRLKREI-PHDIDXHHSA-N
MW444.76 g/mol
LogP5.01
Rot. Bonds2

About [(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

[(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 (PubChem CID 23635435) has the molecular formula C12H12O2S8 and a molecular weight of 444.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID23635435
Molecular FormulaC12H12O2S8
Molecular Weight444.76 g/mol
Exact Mass443.86
IUPAC Name[(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
SMILESOC[C@H]1SC2=C(SC(=C3SC4=C(SCCS4)S3)S2)S[C@@H]1CO
InChIInChI=1S/C12H12O2S8/c13-3-5-6(4-14)18-10-9(17-5)21-12(22-10)11-19-7-8(20-11)16-2-1-15-7/h5-6,13-14H,1-4H2/t5-,6-/m1/s1
InChIKeyCFJAJBKMRLKREI-PHDIDXHHSA-N
XLogP5.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.76
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

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Related Compounds

[(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)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 10647066
[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
(5R,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
CID 14250612
[2-[5,6-Bis(hydroxymethyl)-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 15103506
[(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
[2-[(5R,6R)-5,6-bis(hydroxymethyl)-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 23635436
[2-[(5R,6S)-5,6-bis(hydroxymethyl)-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 23635437
[(5S,6R)-2-[(5R,6R)-5,6-bis(hydroxymethyl)-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 23635438
[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is OC[C@H]1SC2=C(SC(=C3SC4=C(SCCS4)S3)S2)S[C@@H]1CO.
What is the InChIKey of [(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?
The InChIKey is CFJAJBKMRLKREI-PHDIDXHHSA-N. The full InChI is InChI=1S/C12H12O2S8/c13-3-5-6(4-14)18-10-9(17-5)21-12(22-10)11-19-7-8(20-11)16-2-1-15-7/h5-6,13-14H,1-4H2/t5-,6-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 444.76 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 23635435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).