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

C15H16ClNO4S2 — CID 11566959

IUPAC1-(4-chloro-2-methylphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCc1cc(Cl)ccc1N1C(=O)C(SCCO)=C(SCCO)C1=O
InChIInChI=1S/C15H16ClNO4S2/c1-9-8-10(16)2-3-11(9)17-14(20)12(22-6-4-18)13(15(17)21)23-7-5-19/h2-3,8,18-19H,4-7H2,1H3
InChIKeyJHTUAJZLOHRULP-UHFFFAOYSA-N
MW373.88 g/mol
LogP2.18
Rot. Bonds7

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

1-(4-chloro-2-methylphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (PubChem CID 11566959) has the molecular formula C15H16ClNO4S2 and a molecular weight of 373.88 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
PubChem CID11566959
Molecular FormulaC15H16ClNO4S2
Molecular Weight373.88 g/mol
Exact Mass373.02
IUPAC Name1-(4-chloro-2-methylphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCc1cc(Cl)ccc1N1C(=O)C(SCCO)=C(SCCO)C1=O
InChIInChI=1S/C15H16ClNO4S2/c1-9-8-10(16)2-3-11(9)17-14(20)12(22-6-4-18)13(15(17)21)23-7-5-19/h2-3,8,18-19H,4-7H2,1H3
InChIKeyJHTUAJZLOHRULP-UHFFFAOYSA-N
XLogP2.18
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (CID 11566959) is 1-(4-chloro-2-methylphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is Cc1cc(Cl)ccc1N1C(=O)C(SCCO)=C(SCCO)C1=O.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is JHTUAJZLOHRULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4S2/c1-9-8-10(16)2-3-11(9)17-14(20)12(22-6-4-18)13(15(17)21)23-7-5-19/h2-3,8,18-19H,4-7H2,1H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
1-(4-chloro-2-methylphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 373.88 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 11566959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).