(3R)-3-(2-bromoethylsulfanyl)-3-phenyl-2H-isoindol-1-one

C16H14BrNOS — CID 135030476

IUPAC(3R)-3-(2-bromoethylsulfanyl)-3-phenyl-2H-isoindol-1-one
SMILESO=C1N[C@@](SCCBr)(c2ccccc2)c2ccccc21
InChIInChI=1S/C16H14BrNOS/c17-10-11-20-16(12-6-2-1-3-7-12)14-9-5-4-8-13(14)15(19)18-16/h1-9H,10-11H2,(H,18,19)/t16-/m1/s1
InChIKeyDUJHSVKRPGBTDH-MRXNPFEDSA-N
MW348.27 g/mol
LogP3.76
Rot. Bonds4

About (3R)-3-(2-bromoethylsulfanyl)-3-phenyl-2H-isoindol-1-one

(3R)-3-(2-bromoethylsulfanyl)-3-phenyl-2H-isoindol-1-one (PubChem CID 135030476) has the molecular formula C16H14BrNOS and a molecular weight of 348.27 g/mol. Its IUPAC name is (3R)-3-(2-bromoethylsulfanyl)-3-phenyl-2H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(2-bromoethylsulfanyl)-3-phenyl-2H-isoindol-1-one
PubChem CID135030476
Molecular FormulaC16H14BrNOS
Molecular Weight348.27 g/mol
Exact Mass347.00
IUPAC Name(3R)-3-(2-bromoethylsulfanyl)-3-phenyl-2H-isoindol-1-one
SMILESO=C1N[C@@](SCCBr)(c2ccccc2)c2ccccc21
InChIInChI=1S/C16H14BrNOS/c17-10-11-20-16(12-6-2-1-3-7-12)14-9-5-4-8-13(14)15(19)18-16/h1-9H,10-11H2,(H,18,19)/t16-/m1/s1
InChIKeyDUJHSVKRPGBTDH-MRXNPFEDSA-N
XLogP3.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-bromoethylsulfanyl)-3-phenyl-2H-isoindol-1-one?
The IUPAC name of (3R)-3-(2-bromoethylsulfanyl)-3-phenyl-2H-isoindol-1-one (CID 135030476) is (3R)-3-(2-bromoethylsulfanyl)-3-phenyl-2H-isoindol-1-one.
What is the SMILES notation for (3R)-3-(2-bromoethylsulfanyl)-3-phenyl-2H-isoindol-1-one?
The canonical SMILES for (3R)-3-(2-bromoethylsulfanyl)-3-phenyl-2H-isoindol-1-one is O=C1N[C@@](SCCBr)(c2ccccc2)c2ccccc21.
What is the InChIKey of (3R)-3-(2-bromoethylsulfanyl)-3-phenyl-2H-isoindol-1-one?
The InChIKey is DUJHSVKRPGBTDH-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H14BrNOS/c17-10-11-20-16(12-6-2-1-3-7-12)14-9-5-4-8-13(14)15(19)18-16/h1-9H,10-11H2,(H,18,19)/t16-/m1/s1.
What are the key properties of (3R)-3-(2-bromoethylsulfanyl)-3-phenyl-2H-isoindol-1-one?
(3R)-3-(2-bromoethylsulfanyl)-3-phenyl-2H-isoindol-1-one has a molecular weight of 348.27 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-bromoethylsulfanyl)-3-phenyl-2H-isoindol-1-one is sourced from PubChem (CID 135030476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).