(E)-3-[4-(2-methylsulfonylethyl)phenyl]prop-2-en-1-amine

C12H17NO2S — CID 115111051

IUPAC(E)-3-[4-(2-methylsulfonylethyl)phenyl]prop-2-en-1-amine
SMILESCS(=O)(=O)CCc1ccc(/C=C/CN)cc1
InChIInChI=1S/C12H17NO2S/c1-16(14,15)10-8-12-6-4-11(5-7-12)3-2-9-13/h2-7H,8-10,13H2,1H3/b3-2+
InChIKeyLDMPVUMRZMDDHI-NSCUHMNNSA-N
MW239.34 g/mol
LogP1.25
Rot. Bonds5

About (E)-3-[4-(2-methylsulfonylethyl)phenyl]prop-2-en-1-amine

(E)-3-[4-(2-methylsulfonylethyl)phenyl]prop-2-en-1-amine (PubChem CID 115111051) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (E)-3-[4-(2-methylsulfonylethyl)phenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[4-(2-methylsulfonylethyl)phenyl]prop-2-en-1-amine
PubChem CID115111051
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(E)-3-[4-(2-methylsulfonylethyl)phenyl]prop-2-en-1-amine
SMILESCS(=O)(=O)CCc1ccc(/C=C/CN)cc1
InChIInChI=1S/C12H17NO2S/c1-16(14,15)10-8-12-6-4-11(5-7-12)3-2-9-13/h2-7H,8-10,13H2,1H3/b3-2+
InChIKeyLDMPVUMRZMDDHI-NSCUHMNNSA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-methylsulfonylethyl)phenyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[4-(2-methylsulfonylethyl)phenyl]prop-2-en-1-amine (CID 115111051) is (E)-3-[4-(2-methylsulfonylethyl)phenyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[4-(2-methylsulfonylethyl)phenyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[4-(2-methylsulfonylethyl)phenyl]prop-2-en-1-amine is CS(=O)(=O)CCc1ccc(/C=C/CN)cc1.
What is the InChIKey of (E)-3-[4-(2-methylsulfonylethyl)phenyl]prop-2-en-1-amine?
The InChIKey is LDMPVUMRZMDDHI-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-16(14,15)10-8-12-6-4-11(5-7-12)3-2-9-13/h2-7H,8-10,13H2,1H3/b3-2+.
What are the key properties of (E)-3-[4-(2-methylsulfonylethyl)phenyl]prop-2-en-1-amine?
(E)-3-[4-(2-methylsulfonylethyl)phenyl]prop-2-en-1-amine has a molecular weight of 239.34 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-methylsulfonylethyl)phenyl]prop-2-en-1-amine is sourced from PubChem (CID 115111051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).