N-(2-bromo-5-fluorophenyl)-1,1-dioxothietan-3-amine

C9H9BrFNO2S — CID 170346805

IUPACN-(2-bromo-5-fluorophenyl)-1,1-dioxothietan-3-amine
SMILESO=S1(=O)CC(Nc2cc(F)ccc2Br)C1
InChIInChI=1S/C9H9BrFNO2S/c10-8-2-1-6(11)3-9(8)12-7-4-15(13,14)5-7/h1-3,7,12H,4-5H2
InChIKeyWGVKAQWBTSKDQQ-UHFFFAOYSA-N
MW294.14 g/mol
LogP1.80
Rot. Bonds2

About N-(2-bromo-5-fluorophenyl)-1,1-dioxothietan-3-amine

N-(2-bromo-5-fluorophenyl)-1,1-dioxothietan-3-amine (PubChem CID 170346805) has the molecular formula C9H9BrFNO2S and a molecular weight of 294.14 g/mol. Its IUPAC name is N-(2-bromo-5-fluorophenyl)-1,1-dioxothietan-3-amine.

Molecular Properties

Compound NameN-(2-bromo-5-fluorophenyl)-1,1-dioxothietan-3-amine
PubChem CID170346805
Molecular FormulaC9H9BrFNO2S
Molecular Weight294.14 g/mol
Exact Mass292.95
IUPAC NameN-(2-bromo-5-fluorophenyl)-1,1-dioxothietan-3-amine
SMILESO=S1(=O)CC(Nc2cc(F)ccc2Br)C1
InChIInChI=1S/C9H9BrFNO2S/c10-8-2-1-6(11)3-9(8)12-7-4-15(13,14)5-7/h1-3,7,12H,4-5H2
InChIKeyWGVKAQWBTSKDQQ-UHFFFAOYSA-N
XLogP1.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-fluorophenyl)-1,1-dioxothietan-3-amine?
The IUPAC name of N-(2-bromo-5-fluorophenyl)-1,1-dioxothietan-3-amine (CID 170346805) is N-(2-bromo-5-fluorophenyl)-1,1-dioxothietan-3-amine.
What is the SMILES notation for N-(2-bromo-5-fluorophenyl)-1,1-dioxothietan-3-amine?
The canonical SMILES for N-(2-bromo-5-fluorophenyl)-1,1-dioxothietan-3-amine is O=S1(=O)CC(Nc2cc(F)ccc2Br)C1.
What is the InChIKey of N-(2-bromo-5-fluorophenyl)-1,1-dioxothietan-3-amine?
The InChIKey is WGVKAQWBTSKDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO2S/c10-8-2-1-6(11)3-9(8)12-7-4-15(13,14)5-7/h1-3,7,12H,4-5H2.
What are the key properties of N-(2-bromo-5-fluorophenyl)-1,1-dioxothietan-3-amine?
N-(2-bromo-5-fluorophenyl)-1,1-dioxothietan-3-amine has a molecular weight of 294.14 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-fluorophenyl)-1,1-dioxothietan-3-amine is sourced from PubChem (CID 170346805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).