4-[2-(methylsulfonylmethyl)phenyl]but-3-en-1-amine

C12H17NO2S — CID 170487431

IUPAC4-[2-(methylsulfonylmethyl)phenyl]but-3-en-1-amine
SMILESCS(=O)(=O)Cc1ccccc1C=CCCN
InChIInChI=1S/C12H17NO2S/c1-16(14,15)10-12-8-3-2-6-11(12)7-4-5-9-13/h2-4,6-8H,5,9-10,13H2,1H3
InChIKeyUCHXUPUQPYMYDH-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.59
Rot. Bonds5

About 4-[2-(methylsulfonylmethyl)phenyl]but-3-en-1-amine

4-[2-(methylsulfonylmethyl)phenyl]but-3-en-1-amine (PubChem CID 170487431) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-[2-(methylsulfonylmethyl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name4-[2-(methylsulfonylmethyl)phenyl]but-3-en-1-amine
PubChem CID170487431
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name4-[2-(methylsulfonylmethyl)phenyl]but-3-en-1-amine
SMILESCS(=O)(=O)Cc1ccccc1C=CCCN
InChIInChI=1S/C12H17NO2S/c1-16(14,15)10-12-8-3-2-6-11(12)7-4-5-9-13/h2-4,6-8H,5,9-10,13H2,1H3
InChIKeyUCHXUPUQPYMYDH-UHFFFAOYSA-N
XLogP1.59
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-(methylsulfonylmethyl)phenyl]but-3-enyl]acetamide
CID 170489195
[2-(methylsulfonylmethyl)phenyl]methanamine
CID 64697035
4-[2-(aminomethyl)phenyl]but-3-ene-1-thiol
CID 170478024
4-(2-methylsulfanylphenyl)but-3-en-1-amine
CID 170486510
1-(4-bromobut-1-enyl)-2-ethylbenzene
CID 170497012
4-(2-ethylphenyl)but-3-en-1-ol
CID 170476106
4-(2-ethoxyphenyl)but-3-en-1-amine
CID 76997332
2-(4-aminobut-1-enyl)-6-hydroxybenzaldehyde
CID 170486809
4-[2-(dimethoxymethyl)phenyl]but-3-en-1-amine
CID 170487444
amino [2-[(E)-prop-1-enyl]phenyl]methanesulfonate
CID 158868942
(E)-3-[2-(2-methylpropyl)phenyl]prop-2-en-1-amine
CID 118428912
4-(2-fluoro-3-methylphenyl)but-3-en-1-amine
CID 170486516

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylsulfonylmethyl)phenyl]but-3-en-1-amine?
The IUPAC name of 4-[2-(methylsulfonylmethyl)phenyl]but-3-en-1-amine (CID 170487431) is 4-[2-(methylsulfonylmethyl)phenyl]but-3-en-1-amine.
What is the SMILES notation for 4-[2-(methylsulfonylmethyl)phenyl]but-3-en-1-amine?
The canonical SMILES for 4-[2-(methylsulfonylmethyl)phenyl]but-3-en-1-amine is CS(=O)(=O)Cc1ccccc1C=CCCN.
What is the InChIKey of 4-[2-(methylsulfonylmethyl)phenyl]but-3-en-1-amine?
The InChIKey is UCHXUPUQPYMYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-16(14,15)10-12-8-3-2-6-11(12)7-4-5-9-13/h2-4,6-8H,5,9-10,13H2,1H3.
What are the key properties of 4-[2-(methylsulfonylmethyl)phenyl]but-3-en-1-amine?
4-[2-(methylsulfonylmethyl)phenyl]but-3-en-1-amine has a molecular weight of 239.34 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylsulfonylmethyl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 170487431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).