2-(3-bromothiophen-2-yl)sulfonyl-1,3-dihydroisoindole

C12H10BrNO2S2 — CID 62231716

IUPAC2-(3-bromothiophen-2-yl)sulfonyl-1,3-dihydroisoindole
SMILESO=S(=O)(c1sccc1Br)N1Cc2ccccc2C1
InChIInChI=1S/C12H10BrNO2S2/c13-11-5-6-17-12(11)18(15,16)14-7-9-3-1-2-4-10(9)8-14/h1-6H,7-8H2
InChIKeyNPEYGLXIISPQAC-UHFFFAOYSA-N
MW344.26 g/mol
LogP3.22
Rot. Bonds2

About 2-(3-bromothiophen-2-yl)sulfonyl-1,3-dihydroisoindole

2-(3-bromothiophen-2-yl)sulfonyl-1,3-dihydroisoindole (PubChem CID 62231716) has the molecular formula C12H10BrNO2S2 and a molecular weight of 344.26 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)sulfonyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)sulfonyl-1,3-dihydroisoindole
PubChem CID62231716
Molecular FormulaC12H10BrNO2S2
Molecular Weight344.26 g/mol
Exact Mass342.93
IUPAC Name2-(3-bromothiophen-2-yl)sulfonyl-1,3-dihydroisoindole
SMILESO=S(=O)(c1sccc1Br)N1Cc2ccccc2C1
InChIInChI=1S/C12H10BrNO2S2/c13-11-5-6-17-12(11)18(15,16)14-7-9-3-1-2-4-10(9)8-14/h1-6H,7-8H2
InChIKeyNPEYGLXIISPQAC-UHFFFAOYSA-N
XLogP3.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)sulfonyl-1,3-dihydroisoindole?
The IUPAC name of 2-(3-bromothiophen-2-yl)sulfonyl-1,3-dihydroisoindole (CID 62231716) is 2-(3-bromothiophen-2-yl)sulfonyl-1,3-dihydroisoindole.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)sulfonyl-1,3-dihydroisoindole?
The canonical SMILES for 2-(3-bromothiophen-2-yl)sulfonyl-1,3-dihydroisoindole is O=S(=O)(c1sccc1Br)N1Cc2ccccc2C1.
What is the InChIKey of 2-(3-bromothiophen-2-yl)sulfonyl-1,3-dihydroisoindole?
The InChIKey is NPEYGLXIISPQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2S2/c13-11-5-6-17-12(11)18(15,16)14-7-9-3-1-2-4-10(9)8-14/h1-6H,7-8H2.
What are the key properties of 2-(3-bromothiophen-2-yl)sulfonyl-1,3-dihydroisoindole?
2-(3-bromothiophen-2-yl)sulfonyl-1,3-dihydroisoindole has a molecular weight of 344.26 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)sulfonyl-1,3-dihydroisoindole is sourced from PubChem (CID 62231716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).