2-[2-(4-sulfanylphenyl)ethyl]isoindole-1,3-dione

C16H13NO2S — CID 53469378

IUPAC2-[2-(4-sulfanylphenyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1ccc(S)cc1
InChIInChI=1S/C16H13NO2S/c18-15-13-3-1-2-4-14(13)16(19)17(15)10-9-11-5-7-12(20)8-6-11/h1-8,20H,9-10H2
InChIKeyDKXRQVMRJVYPEX-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.81
Rot. Bonds3

About 2-[2-(4-sulfanylphenyl)ethyl]isoindole-1,3-dione

2-[2-(4-sulfanylphenyl)ethyl]isoindole-1,3-dione (PubChem CID 53469378) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[2-(4-sulfanylphenyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-sulfanylphenyl)ethyl]isoindole-1,3-dione
PubChem CID53469378
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name2-[2-(4-sulfanylphenyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1ccc(S)cc1
InChIInChI=1S/C16H13NO2S/c18-15-13-3-1-2-4-14(13)16(19)17(15)10-9-11-5-7-12(20)8-6-11/h1-8,20H,9-10H2
InChIKeyDKXRQVMRJVYPEX-UHFFFAOYSA-N
XLogP2.81
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-aminophenyl)ethyl]isoindole-1,3-dione
CID 10849371
2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione
CID 57228400
2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethyl]isoindole-1,3-dione
CID 15036635
2-(2-anthracen-2-ylethyl)isoindole-1,3-dione
CID 102026438
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-[3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione
CID 58707349
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[(4-propylphenyl)methyl]isoindole-1,3-dione
CID 118513791
2-[2-(2,6-dichlorophenyl)ethyl]isoindole-1,3-dione
CID 126721012
2-[2-(3-aminophenyl)ethyl]isoindole-1,3-dione
CID 67219583
2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione
CID 68789192
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid
CID 11725612

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-sulfanylphenyl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-sulfanylphenyl)ethyl]isoindole-1,3-dione (CID 53469378) is 2-[2-(4-sulfanylphenyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-sulfanylphenyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-sulfanylphenyl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1ccc(S)cc1.
What is the InChIKey of 2-[2-(4-sulfanylphenyl)ethyl]isoindole-1,3-dione?
The InChIKey is DKXRQVMRJVYPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c18-15-13-3-1-2-4-14(13)16(19)17(15)10-9-11-5-7-12(20)8-6-11/h1-8,20H,9-10H2.
What are the key properties of 2-[2-(4-sulfanylphenyl)ethyl]isoindole-1,3-dione?
2-[2-(4-sulfanylphenyl)ethyl]isoindole-1,3-dione has a molecular weight of 283.35 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-sulfanylphenyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 53469378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).