2-hydroxyethyl 4-[4-hydroxy-3,5-bis[4-(2-hydroxyethoxy)-4-oxo-2-sulfanylidenebutyl]phenyl]-3-sulfanylidenebutanoate

C24H30O10S3 — CID 88682209

IUPAC2-hydroxyethyl 4-[4-hydroxy-3,5-bis[4-(2-hydroxyethoxy)-4-oxo-2-sulfanylidenebutyl]phenyl]-3-sulfanylidenebutanoate
SMILESO=C(CC(=S)Cc1cc(CC(=S)CC(=O)OCCO)c(O)c(CC(=S)CC(=O)OCCO)c1)OCCO
InChIInChI=1S/C24H30O10S3/c25-1-4-32-21(28)12-18(35)9-15-7-16(10-19(36)13-22(29)33-5-2-26)24(31)17(8-15)11-20(37)14-23(30)34-6-3-27/h7-8,25-27,31H,1-6,9-14H2
InChIKeyXHGIDJGTJKCWAZ-UHFFFAOYSA-N
MW574.70 g/mol
LogP0.91
Rot. Bonds18

About 2-hydroxyethyl 4-[4-hydroxy-3,5-bis[4-(2-hydroxyethoxy)-4-oxo-2-sulfanylidenebutyl]phenyl]-3-sulfanylidenebutanoate

2-hydroxyethyl 4-[4-hydroxy-3,5-bis[4-(2-hydroxyethoxy)-4-oxo-2-sulfanylidenebutyl]phenyl]-3-sulfanylidenebutanoate (PubChem CID 88682209) has the molecular formula C24H30O10S3 and a molecular weight of 574.70 g/mol. Its IUPAC name is 2-hydroxyethyl 4-[4-hydroxy-3,5-bis[4-(2-hydroxyethoxy)-4-oxo-2-sulfanylidenebutyl]phenyl]-3-sulfanylidenebutanoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-[4-hydroxy-3,5-bis[4-(2-hydroxyethoxy)-4-oxo-2-sulfanylidenebutyl]phenyl]-3-sulfanylidenebutanoate
PubChem CID88682209
Molecular FormulaC24H30O10S3
Molecular Weight574.70 g/mol
Exact Mass574.10
IUPAC Name2-hydroxyethyl 4-[4-hydroxy-3,5-bis[4-(2-hydroxyethoxy)-4-oxo-2-sulfanylidenebutyl]phenyl]-3-sulfanylidenebutanoate
SMILESO=C(CC(=S)Cc1cc(CC(=S)CC(=O)OCCO)c(O)c(CC(=S)CC(=O)OCCO)c1)OCCO
InChIInChI=1S/C24H30O10S3/c25-1-4-32-21(28)12-18(35)9-15-7-16(10-19(36)13-22(29)33-5-2-26)24(31)17(8-15)11-20(37)14-23(30)34-6-3-27/h7-8,25-27,31H,1-6,9-14H2
InChIKeyXHGIDJGTJKCWAZ-UHFFFAOYSA-N
XLogP0.91
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxyethoxy)-3-oxopropanedithioic acid
CID 174999817
2-hydroxyethyl 2-[3-ethyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetate
CID 54207072
ethyl 5-hydroxy-3-sulfanylidenepentanoate
CID 23459388
2-hydroxyethyl 3-(3-tert-butyl-5-ethyl-4-methoxyphenyl)propanoate
CID 21199855
2-hydroxyethyl 4-(4-hydroxyphenyl)butanoate
CID 139668760
2-hydroxyethyl 2-[4-(dimethylamino)phenyl]acetate
CID 139785604
2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate
CID 57172607
butyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 14547333
2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 156840191
2-hydroxyethyl N-(5-hydroxynaphthalen-1-yl)carbamate
CID 79346430
octadecyl 2-(3,4,5-trihydroxyphenyl)acetate
CID 155147439
octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
CID 22015149

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-[4-hydroxy-3,5-bis[4-(2-hydroxyethoxy)-4-oxo-2-sulfanylidenebutyl]phenyl]-3-sulfanylidenebutanoate?
The IUPAC name of 2-hydroxyethyl 4-[4-hydroxy-3,5-bis[4-(2-hydroxyethoxy)-4-oxo-2-sulfanylidenebutyl]phenyl]-3-sulfanylidenebutanoate (CID 88682209) is 2-hydroxyethyl 4-[4-hydroxy-3,5-bis[4-(2-hydroxyethoxy)-4-oxo-2-sulfanylidenebutyl]phenyl]-3-sulfanylidenebutanoate.
What is the SMILES notation for 2-hydroxyethyl 4-[4-hydroxy-3,5-bis[4-(2-hydroxyethoxy)-4-oxo-2-sulfanylidenebutyl]phenyl]-3-sulfanylidenebutanoate?
The canonical SMILES for 2-hydroxyethyl 4-[4-hydroxy-3,5-bis[4-(2-hydroxyethoxy)-4-oxo-2-sulfanylidenebutyl]phenyl]-3-sulfanylidenebutanoate is O=C(CC(=S)Cc1cc(CC(=S)CC(=O)OCCO)c(O)c(CC(=S)CC(=O)OCCO)c1)OCCO.
What is the InChIKey of 2-hydroxyethyl 4-[4-hydroxy-3,5-bis[4-(2-hydroxyethoxy)-4-oxo-2-sulfanylidenebutyl]phenyl]-3-sulfanylidenebutanoate?
The InChIKey is XHGIDJGTJKCWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O10S3/c25-1-4-32-21(28)12-18(35)9-15-7-16(10-19(36)13-22(29)33-5-2-26)24(31)17(8-15)11-20(37)14-23(30)34-6-3-27/h7-8,25-27,31H,1-6,9-14H2.
What are the key properties of 2-hydroxyethyl 4-[4-hydroxy-3,5-bis[4-(2-hydroxyethoxy)-4-oxo-2-sulfanylidenebutyl]phenyl]-3-sulfanylidenebutanoate?
2-hydroxyethyl 4-[4-hydroxy-3,5-bis[4-(2-hydroxyethoxy)-4-oxo-2-sulfanylidenebutyl]phenyl]-3-sulfanylidenebutanoate has a molecular weight of 574.70 g/mol, XLogP of 0.91, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-[4-hydroxy-3,5-bis[4-(2-hydroxyethoxy)-4-oxo-2-sulfanylidenebutyl]phenyl]-3-sulfanylidenebutanoate is sourced from PubChem (CID 88682209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).