1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine

C11H14BrNO2S — CID 117198501

IUPAC1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine
SMILESCC(N)CC1Cc2c(Br)cccc2S1(=O)=O
InChIInChI=1S/C11H14BrNO2S/c1-7(13)5-8-6-9-10(12)3-2-4-11(9)16(8,14)15/h2-4,7-8H,5-6,13H2,1H3
InChIKeyXFCJZYBEOBFKRN-UHFFFAOYSA-N
MW304.21 g/mol
LogP1.88
Rot. Bonds2

About 1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine

1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine (PubChem CID 117198501) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine
PubChem CID117198501
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine
SMILESCC(N)CC1Cc2c(Br)cccc2S1(=O)=O
InChIInChI=1S/C11H14BrNO2S/c1-7(13)5-8-6-9-10(12)3-2-4-11(9)16(8,14)15/h2-4,7-8H,5-6,13H2,1H3
InChIKeyXFCJZYBEOBFKRN-UHFFFAOYSA-N
XLogP1.88
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine?
The IUPAC name of 1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine (CID 117198501) is 1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine.
What is the SMILES notation for 1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine?
The canonical SMILES for 1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine is CC(N)CC1Cc2c(Br)cccc2S1(=O)=O.
What is the InChIKey of 1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine?
The InChIKey is XFCJZYBEOBFKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-7(13)5-8-6-9-10(12)3-2-4-11(9)16(8,14)15/h2-4,7-8H,5-6,13H2,1H3.
What are the key properties of 1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine?
1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine has a molecular weight of 304.21 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine is sourced from PubChem (CID 117198501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).