3-(5-bromothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine

C11H16BrNO2S2 — CID 62504988

IUPAC3-(5-bromothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine
SMILESNCC(Cc1ccc(Br)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H16BrNO2S2/c12-11-2-1-10(16-11)5-9(6-13)8-3-4-17(14,15)7-8/h1-2,8-9H,3-7,13H2
InChIKeyPXUPHVLZSJSXEA-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.06
Rot. Bonds4

About 3-(5-bromothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine

3-(5-bromothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine (PubChem CID 62504988) has the molecular formula C11H16BrNO2S2 and a molecular weight of 338.29 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine
PubChem CID62504988
Molecular FormulaC11H16BrNO2S2
Molecular Weight338.29 g/mol
Exact Mass336.98
IUPAC Name3-(5-bromothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine
SMILESNCC(Cc1ccc(Br)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H16BrNO2S2/c12-11-2-1-10(16-11)5-9(6-13)8-3-4-17(14,15)7-8/h1-2,8-9H,3-7,13H2
InChIKeyPXUPHVLZSJSXEA-UHFFFAOYSA-N
XLogP2.06
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine?
The IUPAC name of 3-(5-bromothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine (CID 62504988) is 3-(5-bromothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine is NCC(Cc1ccc(Br)s1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine?
The InChIKey is PXUPHVLZSJSXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S2/c12-11-2-1-10(16-11)5-9(6-13)8-3-4-17(14,15)7-8/h1-2,8-9H,3-7,13H2.
What are the key properties of 3-(5-bromothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine?
3-(5-bromothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine has a molecular weight of 338.29 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine is sourced from PubChem (CID 62504988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).