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

C14H20O4S8 — CID 5136326

IUPAC2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
SMILESOCCSC1=C(SCCO)SC(=C2SC(SCCO)=C(SCCO)S2)S1
InChIInChI=1S/C14H20O4S8/c15-1-5-19-9-10(20-6-2-16)24-13(23-9)14-25-11(21-7-3-17)12(26-14)22-8-4-18/h15-18H,1-8H2
InChIKeyPBSQCEZLVMBHHO-UHFFFAOYSA-N
MW508.85 g/mol
LogP4.23
Rot. Bonds12

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

2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol (PubChem CID 5136326) has the molecular formula C14H20O4S8 and a molecular weight of 508.85 g/mol. Its IUPAC name is 2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
PubChem CID5136326
Molecular FormulaC14H20O4S8
Molecular Weight508.85 g/mol
Exact Mass507.91
IUPAC Name2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
SMILESOCCSC1=C(SCCO)SC(=C2SC(SCCO)=C(SCCO)S2)S1
InChIInChI=1S/C14H20O4S8/c15-1-5-19-9-10(20-6-2-16)24-13(23-9)14-25-11(21-7-3-17)12(26-14)22-8-4-18/h15-18H,1-8H2
InChIKeyPBSQCEZLVMBHHO-UHFFFAOYSA-N
XLogP4.23
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.85
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol?
The IUPAC name of 2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol (CID 5136326) is 2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-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-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol?
The canonical SMILES for 2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol is OCCSC1=C(SCCO)SC(=C2SC(SCCO)=C(SCCO)S2)S1.
What is the InChIKey of 2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol?
The InChIKey is PBSQCEZLVMBHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S8/c15-1-5-19-9-10(20-6-2-16)24-13(23-9)14-25-11(21-7-3-17)12(26-14)22-8-4-18/h15-18H,1-8H2.
What are the key properties of 2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol?
2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol has a molecular weight of 508.85 g/mol, XLogP of 4.23, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol is sourced from PubChem (CID 5136326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).