5-(4-bromophenyl)sulfanylisoindole-1,3-dione

C14H8BrNO2S — CID 71451364

IUPAC5-(4-bromophenyl)sulfanylisoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Sc3ccc(Br)cc3)ccc21
InChIInChI=1S/C14H8BrNO2S/c15-8-1-3-9(4-2-8)19-10-5-6-11-12(7-10)14(18)16-13(11)17/h1-7H,(H,16,17,18)
InChIKeyFSOYZTUZZDTYFW-UHFFFAOYSA-N
MW334.19 g/mol
LogP3.48
Rot. Bonds2

About 5-(4-bromophenyl)sulfanylisoindole-1,3-dione

5-(4-bromophenyl)sulfanylisoindole-1,3-dione (PubChem CID 71451364) has the molecular formula C14H8BrNO2S and a molecular weight of 334.19 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-bromophenyl)sulfanylisoindole-1,3-dione
PubChem CID71451364
Molecular FormulaC14H8BrNO2S
Molecular Weight334.19 g/mol
Exact Mass332.95
IUPAC Name5-(4-bromophenyl)sulfanylisoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Sc3ccc(Br)cc3)ccc21
InChIInChI=1S/C14H8BrNO2S/c15-8-1-3-9(4-2-8)19-10-5-6-11-12(7-10)14(18)16-13(11)17/h1-7H,(H,16,17,18)
InChIKeyFSOYZTUZZDTYFW-UHFFFAOYSA-N
XLogP3.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 53.48
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-bromophenyl)sulfanylisoindole-1,3-dione?
The IUPAC name of 5-(4-bromophenyl)sulfanylisoindole-1,3-dione (CID 71451364) is 5-(4-bromophenyl)sulfanylisoindole-1,3-dione.
What is the SMILES notation for 5-(4-bromophenyl)sulfanylisoindole-1,3-dione?
The canonical SMILES for 5-(4-bromophenyl)sulfanylisoindole-1,3-dione is O=C1NC(=O)c2cc(Sc3ccc(Br)cc3)ccc21.
What is the InChIKey of 5-(4-bromophenyl)sulfanylisoindole-1,3-dione?
The InChIKey is FSOYZTUZZDTYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO2S/c15-8-1-3-9(4-2-8)19-10-5-6-11-12(7-10)14(18)16-13(11)17/h1-7H,(H,16,17,18).
What are the key properties of 5-(4-bromophenyl)sulfanylisoindole-1,3-dione?
5-(4-bromophenyl)sulfanylisoindole-1,3-dione has a molecular weight of 334.19 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)sulfanylisoindole-1,3-dione is sourced from PubChem (CID 71451364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).