(E)-3-(4-methylsulfanylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one

C19H21NOS — CID 46858548

IUPAC(E)-3-(4-methylsulfanylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCSc1ccc(N/C=C/C(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C19H21NOS/c1-14(2)15-4-6-16(7-5-15)19(21)12-13-20-17-8-10-18(22-3)11-9-17/h4-14,20H,1-3H3/b13-12+
InChIKeyXOGXHMDLMSLALZ-OUKQBFOZSA-N
MW311.45 g/mol
LogP5.34
Rot. Bonds6

About (E)-3-(4-methylsulfanylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one

(E)-3-(4-methylsulfanylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 46858548) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is (E)-3-(4-methylsulfanylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylsulfanylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID46858548
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name(E)-3-(4-methylsulfanylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCSc1ccc(N/C=C/C(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C19H21NOS/c1-14(2)15-4-6-16(7-5-15)19(21)12-13-20-17-8-10-18(22-3)11-9-17/h4-14,20H,1-3H3/b13-12+
InChIKeyXOGXHMDLMSLALZ-OUKQBFOZSA-N
XLogP5.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.45
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51042955
(E)-1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 46858524
(E)-3-(3,5-difluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858508
(E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858517
(E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51045668
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
CID 46858523
(E)-3-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858478
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968
(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5409095
4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid
CID 3507537
1-(4-fluorophenyl)-3-(4-iodoanilino)prop-2-en-1-one
CID 171157335

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylsulfanylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylsulfanylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 46858548) is (E)-3-(4-methylsulfanylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylsulfanylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylsulfanylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is CSc1ccc(N/C=C/C(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (E)-3-(4-methylsulfanylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is XOGXHMDLMSLALZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H21NOS/c1-14(2)15-4-6-16(7-5-15)19(21)12-13-20-17-8-10-18(22-3)11-9-17/h4-14,20H,1-3H3/b13-12+.
What are the key properties of (E)-3-(4-methylsulfanylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
(E)-3-(4-methylsulfanylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 311.45 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylsulfanylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 46858548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).