(E)-3-(3-bromo-4-methylsulfonylphenyl)prop-2-en-1-amine

C10H12BrNO2S — CID 117468724

IUPAC(E)-3-(3-bromo-4-methylsulfonylphenyl)prop-2-en-1-amine
SMILESCS(=O)(=O)c1ccc(/C=C/CN)cc1Br
InChIInChI=1S/C10H12BrNO2S/c1-15(13,14)10-5-4-8(3-2-6-12)7-9(10)11/h2-5,7H,6,12H2,1H3/b3-2+
InChIKeyQWRMPTYYKLYCFJ-NSCUHMNNSA-N
MW290.18 g/mol
LogP1.82
Rot. Bonds3

About (E)-3-(3-bromo-4-methylsulfonylphenyl)prop-2-en-1-amine

(E)-3-(3-bromo-4-methylsulfonylphenyl)prop-2-en-1-amine (PubChem CID 117468724) has the molecular formula C10H12BrNO2S and a molecular weight of 290.18 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-methylsulfonylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-methylsulfonylphenyl)prop-2-en-1-amine
PubChem CID117468724
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Name(E)-3-(3-bromo-4-methylsulfonylphenyl)prop-2-en-1-amine
SMILESCS(=O)(=O)c1ccc(/C=C/CN)cc1Br
InChIInChI=1S/C10H12BrNO2S/c1-15(13,14)10-5-4-8(3-2-6-12)7-9(10)11/h2-5,7H,6,12H2,1H3/b3-2+
InChIKeyQWRMPTYYKLYCFJ-NSCUHMNNSA-N
XLogP1.82
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-methylsulfonylphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(3-bromo-4-methylsulfonylphenyl)prop-2-en-1-amine (CID 117468724) is (E)-3-(3-bromo-4-methylsulfonylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(3-bromo-4-methylsulfonylphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(3-bromo-4-methylsulfonylphenyl)prop-2-en-1-amine is CS(=O)(=O)c1ccc(/C=C/CN)cc1Br.
What is the InChIKey of (E)-3-(3-bromo-4-methylsulfonylphenyl)prop-2-en-1-amine?
The InChIKey is QWRMPTYYKLYCFJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c1-15(13,14)10-5-4-8(3-2-6-12)7-9(10)11/h2-5,7H,6,12H2,1H3/b3-2+.
What are the key properties of (E)-3-(3-bromo-4-methylsulfonylphenyl)prop-2-en-1-amine?
(E)-3-(3-bromo-4-methylsulfonylphenyl)prop-2-en-1-amine has a molecular weight of 290.18 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-methylsulfonylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117468724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).