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

C12H14O4S4 — CID 100916069

IUPAC[2-[2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
SMILESOCC1=C(CO)SC(=CC=C2SC(CO)=C(CO)S2)S1
InChIInChI=1S/C12H14O4S4/c13-3-7-8(4-14)18-11(17-7)1-2-12-19-9(5-15)10(6-16)20-12/h1-2,13-16H,3-6H2
InChIKeyKOJBQMVUGUVBIN-UHFFFAOYSA-N
MW350.51 g/mol
LogP2.02
Rot. Bonds5

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

[2-[2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol (PubChem CID 100916069) has the molecular formula C12H14O4S4 and a molecular weight of 350.51 g/mol. Its IUPAC name is [2-[2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol.

Molecular Properties

Compound Name[2-[2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
PubChem CID100916069
Molecular FormulaC12H14O4S4
Molecular Weight350.51 g/mol
Exact Mass349.98
IUPAC Name[2-[2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
SMILESOCC1=C(CO)SC(=CC=C2SC(CO)=C(CO)S2)S1
InChIInChI=1S/C12H14O4S4/c13-3-7-8(4-14)18-11(17-7)1-2-12-19-9(5-15)10(6-16)20-12/h1-2,13-16H,3-6H2
InChIKeyKOJBQMVUGUVBIN-UHFFFAOYSA-N
XLogP2.02
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[4,5-Bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
CID 11723783
[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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The IUPAC name of [2-[2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol (CID 100916069) is [2-[2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol.
What is the SMILES notation for [2-[2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The canonical SMILES for [2-[2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol is OCC1=C(CO)SC(=CC=C2SC(CO)=C(CO)S2)S1.
What is the InChIKey of [2-[2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The InChIKey is KOJBQMVUGUVBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S4/c13-3-7-8(4-14)18-11(17-7)1-2-12-19-9(5-15)10(6-16)20-12/h1-2,13-16H,3-6H2.
What are the key properties of [2-[2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
[2-[2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol has a molecular weight of 350.51 g/mol, XLogP of 2.02, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 100916069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).