5-[(4-chlorophenyl)methylsulfanyl]isoindole-1,3-dione

C15H10ClNO2S — CID 71460379

IUPAC5-[(4-chlorophenyl)methylsulfanyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(SCc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C15H10ClNO2S/c16-10-3-1-9(2-4-10)8-20-11-5-6-12-13(7-11)15(19)17-14(12)18/h1-7H,8H2,(H,17,18,19)
InChIKeyVYULTJIOEVZCSX-UHFFFAOYSA-N
MW303.77 g/mol
LogP3.52
Rot. Bonds3

About 5-[(4-chlorophenyl)methylsulfanyl]isoindole-1,3-dione

5-[(4-chlorophenyl)methylsulfanyl]isoindole-1,3-dione (PubChem CID 71460379) has the molecular formula C15H10ClNO2S and a molecular weight of 303.77 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]isoindole-1,3-dione
PubChem CID71460379
Molecular FormulaC15H10ClNO2S
Molecular Weight303.77 g/mol
Exact Mass303.01
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(SCc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C15H10ClNO2S/c16-10-3-1-9(2-4-10)8-20-11-5-6-12-13(7-11)15(19)17-14(12)18/h1-7H,8H2,(H,17,18,19)
InChIKeyVYULTJIOEVZCSX-UHFFFAOYSA-N
XLogP3.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]isoindole-1,3-dione?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]isoindole-1,3-dione (CID 71460379) is 5-[(4-chlorophenyl)methylsulfanyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]isoindole-1,3-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]isoindole-1,3-dione is O=C1NC(=O)c2cc(SCc3ccc(Cl)cc3)ccc21.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]isoindole-1,3-dione?
The InChIKey is VYULTJIOEVZCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO2S/c16-10-3-1-9(2-4-10)8-20-11-5-6-12-13(7-11)15(19)17-14(12)18/h1-7H,8H2,(H,17,18,19).
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]isoindole-1,3-dione?
5-[(4-chlorophenyl)methylsulfanyl]isoindole-1,3-dione has a molecular weight of 303.77 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]isoindole-1,3-dione is sourced from PubChem (CID 71460379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).