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

C14H22O4S8 — CID 123608552

IUPAC2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-yl]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
SMILESOCCSC1=C(SCCO)SC(C2SC(SCCO)=C(SCCO)S2)S1
InChIInChI=1S/C14H22O4S8/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/h13-18H,1-8H2
InChIKeyPBDOACRDPYFYHK-UHFFFAOYSA-N
MW510.86 g/mol
LogP3.75
Rot. Bonds13

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

2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-yl]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol (PubChem CID 123608552) has the molecular formula C14H22O4S8 and a molecular weight of 510.86 g/mol. Its IUPAC name is 2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-yl]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-yl]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
PubChem CID123608552
Molecular FormulaC14H22O4S8
Molecular Weight510.86 g/mol
Exact Mass509.93
IUPAC Name2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-yl]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
SMILESOCCSC1=C(SCCO)SC(C2SC(SCCO)=C(SCCO)S2)S1
InChIInChI=1S/C14H22O4S8/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/h13-18H,1-8H2
InChIKeyPBDOACRDPYFYHK-UHFFFAOYSA-N
XLogP3.75
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.86
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[1,2,2-Tris(2-hydroxyethylthio)vinylthio]ethan-1-ol
CID 352126
2-[[2-[4,5-Bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 5136326
bis((Z)-1,2-bis(2-hydroxyethylsulfanyl)ethene-1,2-dithiolate);nickel
CID 15181143
2-[[2-[4,5-Bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-propylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 89503583
2-[[5-ethylsulfanyl-2-[(E)-1-ethylsulfanyl-2-(2-hydroxyethylsulfanyl)-2-methylsulfanylethenyl]sulfanyl-1,3,2-dithiazol-4-yl]sulfanyl]ethanol
CID 164049100
2-[[2-(5,6-Dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 10647066
3-[[(2Z)-2-[4-(3-hydroxypropylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol
CID 10790776
2-[[(2E)-4-ethylselanyl-2-[4-ethylselanyl-5-(2-hydroxyethylsulfanyl)-1,3-thiaselenol-2-ylidene]-1,3-thiaselenol-5-yl]sulfanyl]ethanol
CID 10876086
2-[[(2E)-4-ethylsulfanyl-2-[4-ethylsulfanyl-5-(2-hydroxyethylsulfanyl)-1,3-thiaselenol-2-ylidene]-1,3-thiaselenol-5-yl]sulfanyl]ethanol
CID 11071882
2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methyl-1,3-dithiol-2-ylidene]-5-methyl-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 11315132
2-[[2-(1,3-Dithiol-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 11728012
3-[[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(3-hydroxypropylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propan-1-ol
CID 15352108

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-yl]-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-yl]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol (CID 123608552) is 2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-yl]-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-yl]-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-yl]-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-yl]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol?
The InChIKey is PBDOACRDPYFYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4S8/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/h13-18H,1-8H2.
What are the key properties of 2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-yl]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol?
2-[[2-[4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-yl]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol has a molecular weight of 510.86 g/mol, XLogP of 3.75, 13 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-yl]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol is sourced from PubChem (CID 123608552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).