[(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol

C8H8O2S4 — CID 11086659

IUPAC[(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol
SMILESOCC1=CS/C(=C2/SC=C(CO)S2)S1
InChIInChI=1S/C8H8O2S4/c9-1-5-3-11-7(13-5)8-12-4-6(2-10)14-8/h3-4,9-10H,1-2H2/b8-7+
InChIKeyJCGZALDJUXXQFZ-BQYQJAHWSA-N
MW264.42 g/mol
LogP2.74
Rot. Bonds2

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

[(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol (PubChem CID 11086659) has the molecular formula C8H8O2S4 and a molecular weight of 264.42 g/mol. Its IUPAC name is [(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol.

Molecular Properties

Compound Name[(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol
PubChem CID11086659
Molecular FormulaC8H8O2S4
Molecular Weight264.42 g/mol
Exact Mass263.94
IUPAC Name[(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol
SMILESOCC1=CS/C(=C2/SC=C(CO)S2)S1
InChIInChI=1S/C8H8O2S4/c9-1-5-3-11-7(13-5)8-12-4-6(2-10)14-8/h3-4,9-10H,1-2H2/b8-7+
InChIKeyJCGZALDJUXXQFZ-BQYQJAHWSA-N
XLogP2.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol?
The IUPAC name of [(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol (CID 11086659) is [(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol.
What is the SMILES notation for [(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol?
The canonical SMILES for [(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol is OCC1=CS/C(=C2/SC=C(CO)S2)S1.
What is the InChIKey of [(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol?
The InChIKey is JCGZALDJUXXQFZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H8O2S4/c9-1-5-3-11-7(13-5)8-12-4-6(2-10)14-8/h3-4,9-10H,1-2H2/b8-7+.
What are the key properties of [(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol?
[(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol has a molecular weight of 264.42 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 11086659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).