(E)-4-[4-(dimethylamino)phenyl]-4-methylsulfanylbut-3-en-2-one

C13H17NOS — CID 10263491

IUPAC(E)-4-[4-(dimethylamino)phenyl]-4-methylsulfanylbut-3-en-2-one
SMILESCS/C(=C/C(C)=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H17NOS/c1-10(15)9-13(16-4)11-5-7-12(8-6-11)14(2)3/h5-9H,1-4H3/b13-9+
InChIKeyFKXQZRDZYOQETL-UKTHLTGXSA-N
MW235.35 g/mol
LogP3.05
Rot. Bonds4

About (E)-4-[4-(dimethylamino)phenyl]-4-methylsulfanylbut-3-en-2-one

(E)-4-[4-(dimethylamino)phenyl]-4-methylsulfanylbut-3-en-2-one (PubChem CID 10263491) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is (E)-4-[4-(dimethylamino)phenyl]-4-methylsulfanylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-(dimethylamino)phenyl]-4-methylsulfanylbut-3-en-2-one
PubChem CID10263491
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name(E)-4-[4-(dimethylamino)phenyl]-4-methylsulfanylbut-3-en-2-one
SMILESCS/C(=C/C(C)=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H17NOS/c1-10(15)9-13(16-4)11-5-7-12(8-6-11)14(2)3/h5-9H,1-4H3/b13-9+
InChIKeyFKXQZRDZYOQETL-UKTHLTGXSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-1-[4-(dimethylamino)phenyl]pent-2-ene-1,4-dione
CID 13295314
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
4-(dimethylamino)benzoyl fluoride;ethane
CID 90963385
N-(4-acetamidophenyl)-4-(dimethylamino)benzamide
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(E)-3-[4-(dimethylamino)phenyl]but-2-enal
CID 102200939
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
1-[4-(dimethylamino)phenyl]ethanone;pentan-3-one
CID 161487029
1-[4-[4-(dimethylamino)anilino]phenyl]ethanone
CID 82536662
zinc;N,N-dimethylpyridin-4-amine;bis((Z)-4-oxopent-2-en-2-olate)
CID 139185110
4-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]-N,N-dimethylaniline
CID 172971736
[amino-[4-(dimethylamino)phenyl]methylidene]azanium
CID 6346842

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(dimethylamino)phenyl]-4-methylsulfanylbut-3-en-2-one?
The IUPAC name of (E)-4-[4-(dimethylamino)phenyl]-4-methylsulfanylbut-3-en-2-one (CID 10263491) is (E)-4-[4-(dimethylamino)phenyl]-4-methylsulfanylbut-3-en-2-one.
What is the SMILES notation for (E)-4-[4-(dimethylamino)phenyl]-4-methylsulfanylbut-3-en-2-one?
The canonical SMILES for (E)-4-[4-(dimethylamino)phenyl]-4-methylsulfanylbut-3-en-2-one is CS/C(=C/C(C)=O)c1ccc(N(C)C)cc1.
What is the InChIKey of (E)-4-[4-(dimethylamino)phenyl]-4-methylsulfanylbut-3-en-2-one?
The InChIKey is FKXQZRDZYOQETL-UKTHLTGXSA-N. The full InChI is InChI=1S/C13H17NOS/c1-10(15)9-13(16-4)11-5-7-12(8-6-11)14(2)3/h5-9H,1-4H3/b13-9+.
What are the key properties of (E)-4-[4-(dimethylamino)phenyl]-4-methylsulfanylbut-3-en-2-one?
(E)-4-[4-(dimethylamino)phenyl]-4-methylsulfanylbut-3-en-2-one has a molecular weight of 235.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(dimethylamino)phenyl]-4-methylsulfanylbut-3-en-2-one is sourced from PubChem (CID 10263491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).