3-(2-bromophenyl)sulfinyl-N-ethyloxan-4-amine

C13H18BrNO2S — CID 64652646

IUPAC3-(2-bromophenyl)sulfinyl-N-ethyloxan-4-amine
SMILESCCNC1CCOCC1S(=O)c1ccccc1Br
InChIInChI=1S/C13H18BrNO2S/c1-2-15-11-7-8-17-9-13(11)18(16)12-6-4-3-5-10(12)14/h3-6,11,13,15H,2,7-9H2,1H3
InChIKeyVOMRDABFSBYLOX-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.32
Rot. Bonds4

About 3-(2-bromophenyl)sulfinyl-N-ethyloxan-4-amine

3-(2-bromophenyl)sulfinyl-N-ethyloxan-4-amine (PubChem CID 64652646) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfinyl-N-ethyloxan-4-amine.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfinyl-N-ethyloxan-4-amine
PubChem CID64652646
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name3-(2-bromophenyl)sulfinyl-N-ethyloxan-4-amine
SMILESCCNC1CCOCC1S(=O)c1ccccc1Br
InChIInChI=1S/C13H18BrNO2S/c1-2-15-11-7-8-17-9-13(11)18(16)12-6-4-3-5-10(12)14/h3-6,11,13,15H,2,7-9H2,1H3
InChIKeyVOMRDABFSBYLOX-UHFFFAOYSA-N
XLogP2.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)sulfinyl-N-ethyloxan-4-amine?
The IUPAC name of 3-(2-bromophenyl)sulfinyl-N-ethyloxan-4-amine (CID 64652646) is 3-(2-bromophenyl)sulfinyl-N-ethyloxan-4-amine.
What is the SMILES notation for 3-(2-bromophenyl)sulfinyl-N-ethyloxan-4-amine?
The canonical SMILES for 3-(2-bromophenyl)sulfinyl-N-ethyloxan-4-amine is CCNC1CCOCC1S(=O)c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)sulfinyl-N-ethyloxan-4-amine?
The InChIKey is VOMRDABFSBYLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-2-15-11-7-8-17-9-13(11)18(16)12-6-4-3-5-10(12)14/h3-6,11,13,15H,2,7-9H2,1H3.
What are the key properties of 3-(2-bromophenyl)sulfinyl-N-ethyloxan-4-amine?
3-(2-bromophenyl)sulfinyl-N-ethyloxan-4-amine has a molecular weight of 332.26 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)sulfinyl-N-ethyloxan-4-amine is sourced from PubChem (CID 64652646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).