2-[[2-(4,5-diethyl-1,3-dithiol-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol

C14H20O2S6 — CID 5109028

IUPAC2-[[2-(4,5-diethyl-1,3-dithiol-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
SMILESCCC1=C(CC)SC(=C2SC(SCCO)=C(SCCO)S2)S1
InChIInChI=1S/C14H20O2S6/c1-3-9-10(4-2)20-13(19-9)14-21-11(17-7-5-15)12(22-14)18-8-6-16/h15-16H,3-8H2,1-2H3
InChIKeyCNDZBYJHDMFMAO-UHFFFAOYSA-N
MW412.71 g/mol
LogP5.68
Rot. Bonds8

About 2-[[2-(4,5-diethyl-1,3-dithiol-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol

2-[[2-(4,5-diethyl-1,3-dithiol-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol (PubChem CID 5109028) has the molecular formula C14H20O2S6 and a molecular weight of 412.71 g/mol. Its IUPAC name is 2-[[2-(4,5-diethyl-1,3-dithiol-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name2-[[2-(4,5-diethyl-1,3-dithiol-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
PubChem CID5109028
Molecular FormulaC14H20O2S6
Molecular Weight412.71 g/mol
Exact Mass411.98
IUPAC Name2-[[2-(4,5-diethyl-1,3-dithiol-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
SMILESCCC1=C(CC)SC(=C2SC(SCCO)=C(SCCO)S2)S1
InChIInChI=1S/C14H20O2S6/c1-3-9-10(4-2)20-13(19-9)14-21-11(17-7-5-15)12(22-14)18-8-6-16/h15-16H,3-8H2,1-2H3
InChIKeyCNDZBYJHDMFMAO-UHFFFAOYSA-N
XLogP5.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.71
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,5-diethyl-1,3-dithiol-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol?
The IUPAC name of 2-[[2-(4,5-diethyl-1,3-dithiol-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol (CID 5109028) is 2-[[2-(4,5-diethyl-1,3-dithiol-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol.
What is the SMILES notation for 2-[[2-(4,5-diethyl-1,3-dithiol-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol?
The canonical SMILES for 2-[[2-(4,5-diethyl-1,3-dithiol-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol is CCC1=C(CC)SC(=C2SC(SCCO)=C(SCCO)S2)S1.
What is the InChIKey of 2-[[2-(4,5-diethyl-1,3-dithiol-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol?
The InChIKey is CNDZBYJHDMFMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S6/c1-3-9-10(4-2)20-13(19-9)14-21-11(17-7-5-15)12(22-14)18-8-6-16/h15-16H,3-8H2,1-2H3.
What are the key properties of 2-[[2-(4,5-diethyl-1,3-dithiol-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol?
2-[[2-(4,5-diethyl-1,3-dithiol-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol has a molecular weight of 412.71 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4,5-diethyl-1,3-dithiol-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol is sourced from PubChem (CID 5109028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).