(E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one

C19H21NOS — CID 19824538

IUPAC(E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
SMILESCCSc1ccc(C(=O)/C=C/c2cccc(N(C)C)c2)cc1
InChIInChI=1S/C19H21NOS/c1-4-22-18-11-9-16(10-12-18)19(21)13-8-15-6-5-7-17(14-15)20(2)3/h5-14H,4H2,1-3H3/b13-8+
InChIKeyOTRGPNJHRJLDLD-MDWZMJQESA-N
MW311.45 g/mol
LogP4.76
Rot. Bonds6

About (E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one

(E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one (PubChem CID 19824538) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is (E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
PubChem CID19824538
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name(E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
SMILESCCSc1ccc(C(=O)/C=C/c2cccc(N(C)C)c2)cc1
InChIInChI=1S/C19H21NOS/c1-4-22-18-11-9-16(10-12-18)19(21)13-8-15-6-5-7-17(14-15)20(2)3/h5-14H,4H2,1-3H3/b13-8+
InChIKeyOTRGPNJHRJLDLD-MDWZMJQESA-N
XLogP4.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824603
(E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824584
1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one
CID 67828406
(E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19824731
(E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824777
1-[4-(dimethylamino)phenyl]-3-(3-methylphenyl)prop-2-en-1-one
CID 54137742
1-(4-ethylsulfanylphenyl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 67828986
(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
CID 18680519
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67829039
(E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one
CID 70379612
4-[3-[3-(dihydroxyamino)phenyl]prop-2-enoyl]phenolate
CID 163138939

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one (CID 19824538) is (E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one is CCSc1ccc(C(=O)/C=C/c2cccc(N(C)C)c2)cc1.
What is the InChIKey of (E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is OTRGPNJHRJLDLD-MDWZMJQESA-N. The full InChI is InChI=1S/C19H21NOS/c1-4-22-18-11-9-16(10-12-18)19(21)13-8-15-6-5-7-17(14-15)20(2)3/h5-14H,4H2,1-3H3/b13-8+.
What are the key properties of (E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
(E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 311.45 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19824538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).