[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

C12H14O2S8 — CID 101064872

IUPAC[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
SMILESCSC1=C(SC)SC(=C2SC3=C(S2)SC(CO)C(CO)S3)S1
InChIInChI=1S/C12H14O2S8/c1-15-7-8(16-2)20-11(19-7)12-21-9-10(22-12)18-6(4-14)5(3-13)17-9/h5-6,13-14H,3-4H2,1-2H3
InChIKeyMVPZHHFBLNWSEW-UHFFFAOYSA-N
MW446.78 g/mol
LogP5.25
Rot. Bonds4

About [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

[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 (PubChem CID 101064872) has the molecular formula C12H14O2S8 and a molecular weight of 446.78 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID101064872
Molecular FormulaC12H14O2S8
Molecular Weight446.78 g/mol
Exact Mass445.88
IUPAC Name[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
SMILESCSC1=C(SC)SC(=C2SC3=C(S2)SC(CO)C(CO)S3)S1
InChIInChI=1S/C12H14O2S8/c1-15-7-8(16-2)20-11(19-7)12-21-9-10(22-12)18-6(4-14)5(3-13)17-9/h5-6,13-14H,3-4H2,1-2H3
InChIKeyMVPZHHFBLNWSEW-UHFFFAOYSA-N
XLogP5.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.78
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [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 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
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-(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
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
[(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-[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CSC1=C(SC)SC(=C2SC3=C(S2)SC(CO)C(CO)S3)S1.
What is the InChIKey of [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?
The InChIKey is MVPZHHFBLNWSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S8/c1-15-7-8(16-2)20-11(19-7)12-21-9-10(22-12)18-6(4-14)5(3-13)17-9/h5-6,13-14H,3-4H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 446.78 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 101064872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).