3,4-bis(2-hydroxyethylsulfanyl)-1-(4-hydroxyphenyl)pyrrole-2,5-dione

C14H15NO5S2 — CID 46907105

IUPAC3,4-bis(2-hydroxyethylsulfanyl)-1-(4-hydroxyphenyl)pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(SCCO)C(=O)N1c1ccc(O)cc1
InChIInChI=1S/C14H15NO5S2/c16-5-7-21-11-12(22-8-6-17)14(20)15(13(11)19)9-1-3-10(18)4-2-9/h1-4,16-18H,5-8H2
InChIKeyGGLDZKCKSRMZTJ-UHFFFAOYSA-N
MW341.41 g/mol
LogP0.93
Rot. Bonds7

About 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-hydroxyphenyl)pyrrole-2,5-dione

3,4-bis(2-hydroxyethylsulfanyl)-1-(4-hydroxyphenyl)pyrrole-2,5-dione (PubChem CID 46907105) has the molecular formula C14H15NO5S2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-hydroxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis(2-hydroxyethylsulfanyl)-1-(4-hydroxyphenyl)pyrrole-2,5-dione
PubChem CID46907105
Molecular FormulaC14H15NO5S2
Molecular Weight341.41 g/mol
Exact Mass341.04
IUPAC Name3,4-bis(2-hydroxyethylsulfanyl)-1-(4-hydroxyphenyl)pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(SCCO)C(=O)N1c1ccc(O)cc1
InChIInChI=1S/C14H15NO5S2/c16-5-7-21-11-12(22-8-6-17)14(20)15(13(11)19)9-1-3-10(18)4-2-9/h1-4,16-18H,5-8H2
InChIKeyGGLDZKCKSRMZTJ-UHFFFAOYSA-N
XLogP0.93
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxyphenyl)-1H-pyrrole-2,5-dione
CID 81734
3-(4-Hydroxyphenyl)-2-thioxo-4-thiazolidinone
CID 210591
(Z)-3-(4-hydroxyphenyl)-5-(thiophen-2-ylmethylene)thiazolidine-2,4-dione
CID 1979369
N-(4-hydroxyphenyl)-3-sulfanylpropanamide
CID 83773706
1-(4-Ethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 11682174
3,4-Bis(2-hydroxyethylsulfanyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 11717361
1-(4-Butoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 46907071
3,4-Bis(2-hydroxyethylsulfanyl)-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 46907072
5H-1,4-Dithiino(2,3-c)pyrrole-5,7(6H)-dione, 2,3-dihydro-6-(4-hydroxyphenyl)-
CID 32476
4-Diacetylaminophenol
CID 101212
N-(4-hydroxyphenyl)-2-(methylsulfanyl)acetamide
CID 11206397
3,4-Bis(2-hydroxyethylsulfanyl)-1-(4-phenoxyphenyl)pyrrole-2,5-dione
CID 46907140

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-hydroxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-hydroxyphenyl)pyrrole-2,5-dione (CID 46907105) is 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-hydroxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-hydroxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-hydroxyphenyl)pyrrole-2,5-dione is O=C1C(SCCO)=C(SCCO)C(=O)N1c1ccc(O)cc1.
What is the InChIKey of 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-hydroxyphenyl)pyrrole-2,5-dione?
The InChIKey is GGLDZKCKSRMZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S2/c16-5-7-21-11-12(22-8-6-17)14(20)15(13(11)19)9-1-3-10(18)4-2-9/h1-4,16-18H,5-8H2.
What are the key properties of 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-hydroxyphenyl)pyrrole-2,5-dione?
3,4-bis(2-hydroxyethylsulfanyl)-1-(4-hydroxyphenyl)pyrrole-2,5-dione has a molecular weight of 341.41 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-hydroxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 46907105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).