4-(2-chloropropylsulfanyl)isoindole-1,3-dione

C11H10ClNO2S — CID 54015095

IUPAC4-(2-chloropropylsulfanyl)isoindole-1,3-dione
SMILESCC(Cl)CSc1cccc2c1C(=O)NC2=O
InChIInChI=1S/C11H10ClNO2S/c1-6(12)5-16-8-4-2-3-7-9(8)11(15)13-10(7)14/h2-4,6H,5H2,1H3,(H,13,14,15)
InChIKeyKVBPKJJGEVHFRH-UHFFFAOYSA-N
MW255.73 g/mol
LogP2.29
Rot. Bonds3

About 4-(2-chloropropylsulfanyl)isoindole-1,3-dione

4-(2-chloropropylsulfanyl)isoindole-1,3-dione (PubChem CID 54015095) has the molecular formula C11H10ClNO2S and a molecular weight of 255.73 g/mol. Its IUPAC name is 4-(2-chloropropylsulfanyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(2-chloropropylsulfanyl)isoindole-1,3-dione
PubChem CID54015095
Molecular FormulaC11H10ClNO2S
Molecular Weight255.73 g/mol
Exact Mass255.01
IUPAC Name4-(2-chloropropylsulfanyl)isoindole-1,3-dione
SMILESCC(Cl)CSc1cccc2c1C(=O)NC2=O
InChIInChI=1S/C11H10ClNO2S/c1-6(12)5-16-8-4-2-3-7-9(8)11(15)13-10(7)14/h2-4,6H,5H2,1H3,(H,13,14,15)
InChIKeyKVBPKJJGEVHFRH-UHFFFAOYSA-N
XLogP2.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropropylsulfanyl)isoindole-1,3-dione?
The IUPAC name of 4-(2-chloropropylsulfanyl)isoindole-1,3-dione (CID 54015095) is 4-(2-chloropropylsulfanyl)isoindole-1,3-dione.
What is the SMILES notation for 4-(2-chloropropylsulfanyl)isoindole-1,3-dione?
The canonical SMILES for 4-(2-chloropropylsulfanyl)isoindole-1,3-dione is CC(Cl)CSc1cccc2c1C(=O)NC2=O.
What is the InChIKey of 4-(2-chloropropylsulfanyl)isoindole-1,3-dione?
The InChIKey is KVBPKJJGEVHFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2S/c1-6(12)5-16-8-4-2-3-7-9(8)11(15)13-10(7)14/h2-4,6H,5H2,1H3,(H,13,14,15).
What are the key properties of 4-(2-chloropropylsulfanyl)isoindole-1,3-dione?
4-(2-chloropropylsulfanyl)isoindole-1,3-dione has a molecular weight of 255.73 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropropylsulfanyl)isoindole-1,3-dione is sourced from PubChem (CID 54015095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).