2-[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine

C12H16BrNO3S — CID 61392040

IUPAC2-[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
SMILESNCCc1cccc(Br)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C12H16BrNO3S/c13-11-3-1-2-9(4-6-14)12(11)17-10-5-7-18(15,16)8-10/h1-3,10H,4-8,14H2
InChIKeyFYVNQDYTYFCPFN-UHFFFAOYSA-N
MW334.24 g/mol
LogP1.52
Rot. Bonds4

About 2-[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine

2-[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine (PubChem CID 61392040) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 2-[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
PubChem CID61392040
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name2-[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
SMILESNCCc1cccc(Br)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C12H16BrNO3S/c13-11-3-1-2-9(4-6-14)12(11)17-10-5-7-18(15,16)8-10/h1-3,10H,4-8,14H2
InChIKeyFYVNQDYTYFCPFN-UHFFFAOYSA-N
XLogP1.52
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine?
The IUPAC name of 2-[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine (CID 61392040) is 2-[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine.
What is the SMILES notation for 2-[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine?
The canonical SMILES for 2-[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine is NCCc1cccc(Br)c1OC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine?
The InChIKey is FYVNQDYTYFCPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c13-11-3-1-2-9(4-6-14)12(11)17-10-5-7-18(15,16)8-10/h1-3,10H,4-8,14H2.
What are the key properties of 2-[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine?
2-[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine has a molecular weight of 334.24 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine is sourced from PubChem (CID 61392040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).