2-[(3-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol

C13H14BrNOS — CID 83208988

IUPAC2-[(3-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
SMILESOC1CCCc2cn(Cc3sccc3Br)cc21
InChIInChI=1S/C13H14BrNOS/c14-11-4-5-17-13(11)8-15-6-9-2-1-3-12(16)10(9)7-15/h4-7,12,16H,1-3,8H2
InChIKeyUFTXHZHJONNKGY-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.73
Rot. Bonds2

About 2-[(3-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol

2-[(3-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol (PubChem CID 83208988) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
PubChem CID83208988
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name2-[(3-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
SMILESOC1CCCc2cn(Cc3sccc3Br)cc21
InChIInChI=1S/C13H14BrNOS/c14-11-4-5-17-13(11)8-15-6-9-2-1-3-12(16)10(9)7-15/h4-7,12,16H,1-3,8H2
InChIKeyUFTXHZHJONNKGY-UHFFFAOYSA-N
XLogP3.73
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol (CID 83208988) is 2-[(3-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol is OC1CCCc2cn(Cc3sccc3Br)cc21.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol?
The InChIKey is UFTXHZHJONNKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c14-11-4-5-17-13(11)8-15-6-9-2-1-3-12(16)10(9)7-15/h4-7,12,16H,1-3,8H2.
What are the key properties of 2-[(3-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol?
2-[(3-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol has a molecular weight of 312.23 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol is sourced from PubChem (CID 83208988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).