[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

C11H12OS8 — CID 101064871

IUPAC[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
SMILESCSC1=C(SC)SC(=C2SC3=C(S2)SC(CO)CS3)S1
InChIInChI=1S/C11H12OS8/c1-13-6-7(14-2)18-10(17-6)11-19-8-9(20-11)16-5(3-12)4-15-8/h5,12H,3-4H2,1-2H3
InChIKeyHOCQKNYJXFQPLE-UHFFFAOYSA-N
MW416.75 g/mol
LogP5.89
Rot. Bonds3

About [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

[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 (PubChem CID 101064871) has the molecular formula C11H12OS8 and a molecular weight of 416.75 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID101064871
Molecular FormulaC11H12OS8
Molecular Weight416.75 g/mol
Exact Mass415.87
IUPAC Name[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
SMILESCSC1=C(SC)SC(=C2SC3=C(S2)SC(CO)CS3)S1
InChIInChI=1S/C11H12OS8/c1-13-6-7(14-2)18-10(17-6)11-19-8-9(20-11)16-5(3-12)4-15-8/h5,12H,3-4H2,1-2H3
InChIKeyHOCQKNYJXFQPLE-UHFFFAOYSA-N
XLogP5.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.75
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Related Compounds

(1R)-1-[(5S)-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]-2-fluoroethanol
CID 101097803
(1R)-1-[(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]-2-fluoroethanol
CID 101688647
(1S)-1-[(5S)-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]-2-fluoroethanol
CID 101718098
[(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
3-[[(2Z)-2-[4-(3-hydroxypropylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol
CID 10790776
[2-[4,5-Bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
CID 10984527
[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
3-[[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol
CID 11797009
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
3-[[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(3-hydroxypropylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propan-1-ol
CID 15352108

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CSC1=C(SC)SC(=C2SC3=C(S2)SC(CO)CS3)S1.
What is the InChIKey of [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?
The InChIKey is HOCQKNYJXFQPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS8/c1-13-6-7(14-2)18-10(17-6)11-19-8-9(20-11)16-5(3-12)4-15-8/h5,12H,3-4H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 416.75 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 101064871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).