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

C9H8O2S6 — CID 58978777

IUPAC[2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
SMILESOCC1=C(CO)SC(=C2SC3=C(SCS3)S2)S1
InChIInChI=1S/C9H8O2S6/c10-1-4-5(2-11)15-8(14-4)9-16-6-7(17-9)13-3-12-6/h10-11H,1-3H2
InChIKeyHXKLPUUAHNLWSV-UHFFFAOYSA-N
MW340.56 g/mol
LogP3.83
Rot. Bonds2

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

[2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol (PubChem CID 58978777) has the molecular formula C9H8O2S6 and a molecular weight of 340.56 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.

Molecular Properties

Compound Name[2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
PubChem CID58978777
Molecular FormulaC9H8O2S6
Molecular Weight340.56 g/mol
Exact Mass339.88
IUPAC Name[2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
SMILESOCC1=C(CO)SC(=C2SC3=C(SCS3)S2)S1
InChIInChI=1S/C9H8O2S6/c10-1-4-5(2-11)15-8(14-4)9-16-6-7(17-9)13-3-12-6/h10-11H,1-3H2
InChIKeyHXKLPUUAHNLWSV-UHFFFAOYSA-N
XLogP3.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.56
LogP ≤ 53.83
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-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The IUPAC name of [2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol (CID 58978777) is [2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol.
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?
The canonical SMILES for [2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol is 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?
The InChIKey is HXKLPUUAHNLWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S6/c10-1-4-5(2-11)15-8(14-4)9-16-6-7(17-9)13-3-12-6/h10-11H,1-3H2.
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?
[2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol has a molecular weight of 340.56 g/mol, XLogP of 3.83, 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 is sourced from PubChem (CID 58978777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).