2-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)propan-1-amine

C11H12BrNO2S — CID 117121991

IUPAC2-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)propan-1-amine
SMILESCC(CN)C1=CS(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C11H12BrNO2S/c1-7(5-13)10-6-16(14,15)11-4-8(12)2-3-9(10)11/h2-4,6-7H,5,13H2,1H3
InChIKeyPNHSNPHGIDXZHO-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.17
Rot. Bonds2

About 2-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)propan-1-amine

2-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)propan-1-amine (PubChem CID 117121991) has the molecular formula C11H12BrNO2S and a molecular weight of 302.19 g/mol. Its IUPAC name is 2-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)propan-1-amine.

Molecular Properties

Compound Name2-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)propan-1-amine
PubChem CID117121991
Molecular FormulaC11H12BrNO2S
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC Name2-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)propan-1-amine
SMILESCC(CN)C1=CS(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C11H12BrNO2S/c1-7(5-13)10-6-16(14,15)11-4-8(12)2-3-9(10)11/h2-4,6-7H,5,13H2,1H3
InChIKeyPNHSNPHGIDXZHO-UHFFFAOYSA-N
XLogP2.17
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-aminopropan-2-yl)-1,1-dioxo-1-benzothiophen-5-ol
CID 117120895
O-[(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)methyl]hydroxylamine
CID 117196237
1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine
CID 117196246
1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol
CID 117120815
3-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117196249
(2S)-2-(4-bromophenyl)propan-1-amine
CID 23566380
3,7-dibromo-5,5-dimethyldibenzothiophene
CID 146356928
2-(6-bromo-1-benzothiophen-2-yl)propan-1-amine
CID 115004493
2-(6-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
CID 117122044
N-(1-amino-4-methylpentan-2-yl)-5-bromo-2-methylbenzenesulfonamide;hydrochloride
CID 119983067
2-(aminomethyl)-N-(6-bromonaphthalen-2-yl)-4-methylpentanamide
CID 81266386
2-(5-bromo-2-methyl-1H-indol-3-yl)propan-1-amine
CID 82501769

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)propan-1-amine?
The IUPAC name of 2-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)propan-1-amine (CID 117121991) is 2-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)propan-1-amine.
What is the SMILES notation for 2-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)propan-1-amine?
The canonical SMILES for 2-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)propan-1-amine is CC(CN)C1=CS(=O)(=O)c2cc(Br)ccc21.
What is the InChIKey of 2-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)propan-1-amine?
The InChIKey is PNHSNPHGIDXZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2S/c1-7(5-13)10-6-16(14,15)11-4-8(12)2-3-9(10)11/h2-4,6-7H,5,13H2,1H3.
What are the key properties of 2-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)propan-1-amine?
2-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)propan-1-amine has a molecular weight of 302.19 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)propan-1-amine is sourced from PubChem (CID 117121991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).