3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-prop-2-enylpyrrole-2,5-dione

C17H19NO3S — CID 110549425

IUPAC3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(SCCO)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C17H19NO3S/c1-4-7-18-16(20)14(15(17(18)21)22-9-8-19)13-6-5-11(2)12(3)10-13/h4-6,10,19H,1,7-9H2,2-3H3
InChIKeyVYVZWICZGDXSIC-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.29
Rot. Bonds6

About 3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-prop-2-enylpyrrole-2,5-dione

3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-prop-2-enylpyrrole-2,5-dione (PubChem CID 110549425) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-prop-2-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-prop-2-enylpyrrole-2,5-dione
PubChem CID110549425
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(SCCO)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C17H19NO3S/c1-4-7-18-16(20)14(15(17(18)21)22-9-8-19)13-6-5-11(2)12(3)10-13/h4-6,10,19H,1,7-9H2,2-3H3
InChIKeyVYVZWICZGDXSIC-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-prop-2-enylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-prop-2-enylpyrrole-2,5-dione (CID 110549425) is 3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-prop-2-enylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-prop-2-enylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-prop-2-enylpyrrole-2,5-dione is C=CCN1C(=O)C(SCCO)=C(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-prop-2-enylpyrrole-2,5-dione?
The InChIKey is VYVZWICZGDXSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-4-7-18-16(20)14(15(17(18)21)22-9-8-19)13-6-5-11(2)12(3)10-13/h4-6,10,19H,1,7-9H2,2-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-prop-2-enylpyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-prop-2-enylpyrrole-2,5-dione has a molecular weight of 317.41 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-prop-2-enylpyrrole-2,5-dione is sourced from PubChem (CID 110549425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).