1-(3,5-dimethylphenyl)-3-(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione

C14H17NO3S — CID 17337079

IUPAC1-(3,5-dimethylphenyl)-3-(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)CC(SCCO)C2=O)c1
InChIInChI=1S/C14H17NO3S/c1-9-5-10(2)7-11(6-9)15-13(17)8-12(14(15)18)19-4-3-16/h5-7,12,16H,3-4,8H2,1-2H3
InChIKeyJTCUTSDWOQQUNC-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.66
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-3-(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione

1-(3,5-dimethylphenyl)-3-(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione (PubChem CID 17337079) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione
PubChem CID17337079
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name1-(3,5-dimethylphenyl)-3-(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)CC(SCCO)C2=O)c1
InChIInChI=1S/C14H17NO3S/c1-9-5-10(2)7-11(6-9)15-13(17)8-12(14(15)18)19-4-3-16/h5-7,12,16H,3-4,8H2,1-2H3
InChIKeyJTCUTSDWOQQUNC-UHFFFAOYSA-N
XLogP1.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,5-dimethylphenyl)-3-(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione (CID 17337079) is 1-(3,5-dimethylphenyl)-3-(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione is Cc1cc(C)cc(N2C(=O)CC(SCCO)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione?
The InChIKey is JTCUTSDWOQQUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9-5-10(2)7-11(6-9)15-13(17)8-12(14(15)18)19-4-3-16/h5-7,12,16H,3-4,8H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione?
1-(3,5-dimethylphenyl)-3-(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione has a molecular weight of 279.36 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 17337079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).