1-cyclooctyl-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione

C20H25NO3S — CID 110559704

IUPAC1-cyclooctyl-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2ccccc2)C(=O)N1C1CCCCCCC1
InChIInChI=1S/C20H25NO3S/c22-13-14-25-18-17(15-9-5-4-6-10-15)19(23)21(20(18)24)16-11-7-2-1-3-8-12-16/h4-6,9-10,16,22H,1-3,7-8,11-14H2
InChIKeyBHXGOLOQMSSHBN-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.60
Rot. Bonds5

About 1-cyclooctyl-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione

1-cyclooctyl-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110559704) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is 1-cyclooctyl-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclooctyl-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
PubChem CID110559704
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name1-cyclooctyl-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2ccccc2)C(=O)N1C1CCCCCCC1
InChIInChI=1S/C20H25NO3S/c22-13-14-25-18-17(15-9-5-4-6-10-15)19(23)21(20(18)24)16-11-7-2-1-3-8-12-16/h4-6,9-10,16,22H,1-3,7-8,11-14H2
InChIKeyBHXGOLOQMSSHBN-UHFFFAOYSA-N
XLogP3.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cycloheptyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110559665
1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110559627
1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110578745
3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione
CID 110559408
1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110572667
1-cyclododecyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110572712
1-cycloheptyl-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572668
3-(4-chlorophenyl)-1-cyclooctyl-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110569867
1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575379
1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559719
1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110541560
4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide
CID 110561214

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-cyclooctyl-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione (CID 110559704) is 1-cyclooctyl-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-cyclooctyl-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-cyclooctyl-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione is O=C1C(SCCO)=C(c2ccccc2)C(=O)N1C1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is BHXGOLOQMSSHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c22-13-14-25-18-17(15-9-5-4-6-10-15)19(23)21(20(18)24)16-11-7-2-1-3-8-12-16/h4-6,9-10,16,22H,1-3,7-8,11-14H2.
What are the key properties of 1-cyclooctyl-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione?
1-cyclooctyl-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 359.49 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110559704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).