[2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol;ethene

C11H12O2S6 — CID 161471990

IUPAC[2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol;ethene
SMILESC=C.OCC1=C(CO)SC(=C2SC3=C(SCS3)S2)S1
InChIInChI=1S/C9H8O2S6.C2H4/c10-1-4-5(2-11)15-8(14-4)9-16-6-7(17-9)13-3-12-6;1-2/h10-11H,1-3H2;1-2H2
InChIKeyWDFDDKYMLPEXPY-UHFFFAOYSA-N
MW368.62 g/mol
LogP4.64
Rot. Bonds2

About [2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol;ethene

[2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol;ethene (PubChem CID 161471990) has the molecular formula C11H12O2S6 and a molecular weight of 368.62 g/mol. Its IUPAC name is [2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol;ethene.

Molecular Properties

Compound Name[2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol;ethene
PubChem CID161471990
Molecular FormulaC11H12O2S6
Molecular Weight368.62 g/mol
Exact Mass367.92
IUPAC Name[2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol;ethene
SMILESC=C.OCC1=C(CO)SC(=C2SC3=C(SCS3)S2)S1
InChIInChI=1S/C9H8O2S6.C2H4/c10-1-4-5(2-11)15-8(14-4)9-16-6-7(17-9)13-3-12-6;1-2/h10-11H,1-3H2;1-2H2
InChIKeyWDFDDKYMLPEXPY-UHFFFAOYSA-N
XLogP4.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.62
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
CID 15307654
[2-(1,3-Dithiol-2-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
CID 86178574
[2-([1,3]Dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
CID 58978777
[2-([1,3]Dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
CID 58978780
[2-(2-Ethyl-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
CID 89215920

Frequently Asked Questions

What is the IUPAC name of [2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol;ethene?
The IUPAC name of [2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol;ethene (CID 161471990) is [2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol;ethene.
What is the SMILES notation for [2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol;ethene?
The canonical SMILES for [2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol;ethene is C=C.OCC1=C(CO)SC(=C2SC3=C(SCS3)S2)S1.
What is the InChIKey of [2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol;ethene?
The InChIKey is WDFDDKYMLPEXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S6.C2H4/c10-1-4-5(2-11)15-8(14-4)9-16-6-7(17-9)13-3-12-6;1-2/h10-11H,1-3H2;1-2H2.
What are the key properties of [2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol;ethene?
[2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol;ethene has a molecular weight of 368.62 g/mol, XLogP of 4.64, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol;ethene is sourced from PubChem (CID 161471990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).