[2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol

C10H8O2S6 — CID 58978780

IUPAC[2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
SMILESOCC1=C(CO)SC(=C2SC3=C(SC=CS3)S2)S1
InChIInChI=1S/C10H8O2S6/c11-3-5-6(4-12)16-9(15-5)10-17-7-8(18-10)14-2-1-13-7/h1-2,11-12H,3-4H2
InChIKeyQRLSWPUZXOZUON-UHFFFAOYSA-N
MW352.57 g/mol
LogP4.35
Rot. Bonds2

About [2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol

[2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol (PubChem CID 58978780) has the molecular formula C10H8O2S6 and a molecular weight of 352.57 g/mol. Its IUPAC name is [2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol.

Molecular Properties

Compound Name[2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
PubChem CID58978780
Molecular FormulaC10H8O2S6
Molecular Weight352.57 g/mol
Exact Mass351.88
IUPAC Name[2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
SMILESOCC1=C(CO)SC(=C2SC3=C(SC=CS3)S2)S1
InChIInChI=1S/C10H8O2S6/c11-3-5-6(4-12)16-9(15-5)10-17-7-8(18-10)14-2-1-13-7/h1-2,11-12H,3-4H2
InChIKeyQRLSWPUZXOZUON-UHFFFAOYSA-N
XLogP4.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The IUPAC name of [2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol (CID 58978780) is [2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol.
What is the SMILES notation for [2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The canonical SMILES for [2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol is OCC1=C(CO)SC(=C2SC3=C(SC=CS3)S2)S1.
What is the InChIKey of [2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The InChIKey is QRLSWPUZXOZUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S6/c11-3-5-6(4-12)16-9(15-5)10-17-7-8(18-10)14-2-1-13-7/h1-2,11-12H,3-4H2.
What are the key properties of [2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
[2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol has a molecular weight of 352.57 g/mol, XLogP of 4.35, 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-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 58978780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).