3-(2-bromophenyl)sulfinyl-N-methylpropan-1-amine

C10H14BrNOS — CID 64653060

IUPAC3-(2-bromophenyl)sulfinyl-N-methylpropan-1-amine
SMILESCNCCCS(=O)c1ccccc1Br
InChIInChI=1S/C10H14BrNOS/c1-12-7-4-8-14(13)10-6-3-2-5-9(10)11/h2-3,5-6,12H,4,7-8H2,1H3
InChIKeyOWWXQJQGZAEDHW-UHFFFAOYSA-N
MW276.20 g/mol
LogP2.17
Rot. Bonds5

About 3-(2-bromophenyl)sulfinyl-N-methylpropan-1-amine

3-(2-bromophenyl)sulfinyl-N-methylpropan-1-amine (PubChem CID 64653060) has the molecular formula C10H14BrNOS and a molecular weight of 276.20 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfinyl-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfinyl-N-methylpropan-1-amine
PubChem CID64653060
Molecular FormulaC10H14BrNOS
Molecular Weight276.20 g/mol
Exact Mass275.00
IUPAC Name3-(2-bromophenyl)sulfinyl-N-methylpropan-1-amine
SMILESCNCCCS(=O)c1ccccc1Br
InChIInChI=1S/C10H14BrNOS/c1-12-7-4-8-14(13)10-6-3-2-5-9(10)11/h2-3,5-6,12H,4,7-8H2,1H3
InChIKeyOWWXQJQGZAEDHW-UHFFFAOYSA-N
XLogP2.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)sulfinyl-N-methylpropan-1-amine?
The IUPAC name of 3-(2-bromophenyl)sulfinyl-N-methylpropan-1-amine (CID 64653060) is 3-(2-bromophenyl)sulfinyl-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2-bromophenyl)sulfinyl-N-methylpropan-1-amine?
The canonical SMILES for 3-(2-bromophenyl)sulfinyl-N-methylpropan-1-amine is CNCCCS(=O)c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)sulfinyl-N-methylpropan-1-amine?
The InChIKey is OWWXQJQGZAEDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNOS/c1-12-7-4-8-14(13)10-6-3-2-5-9(10)11/h2-3,5-6,12H,4,7-8H2,1H3.
What are the key properties of 3-(2-bromophenyl)sulfinyl-N-methylpropan-1-amine?
3-(2-bromophenyl)sulfinyl-N-methylpropan-1-amine has a molecular weight of 276.20 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)sulfinyl-N-methylpropan-1-amine is sourced from PubChem (CID 64653060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).