(Z)-4-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylbut-2-en-1-one

C18H18O2S — CID 46243033

IUPAC(Z)-4-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylbut-2-en-1-one
SMILESCOC/C=C(\Sc1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C18H18O2S/c1-14-8-10-16(11-9-14)21-17(12-13-20-2)18(19)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b17-12-
InChIKeyGCTNXONALFHAFN-ATVHPVEESA-N
MW298.41 g/mol
LogP4.50
Rot. Bonds6

About (Z)-4-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylbut-2-en-1-one

(Z)-4-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylbut-2-en-1-one (PubChem CID 46243033) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is (Z)-4-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-4-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylbut-2-en-1-one
PubChem CID46243033
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name(Z)-4-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylbut-2-en-1-one
SMILESCOC/C=C(\Sc1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C18H18O2S/c1-14-8-10-16(11-9-14)21-17(12-13-20-2)18(19)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b17-12-
InChIKeyGCTNXONALFHAFN-ATVHPVEESA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.50
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)-1-phenyl-2-phenylsulfanylpent-2-en-1-one
CID 11254187
(Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 6287102
(Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid
CID 5385343
(4-methylphenyl)sulfanylmethyl benzoate
CID 90458733
(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962195
4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one
CID 3570696
S-phenyl N-(4-methylphenyl)-N-(2-oxo-2-phenylacetyl)carbamothioate
CID 12842076
methyl (E,2Z)-2-benzylidene-4-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylbut-3-enoate
CID 102390391
(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 24958555
(E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962921
[(Z)-4-chloro-6-methoxyhex-4-enyl] benzoate
CID 11054689
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505

Frequently Asked Questions

What is the IUPAC name of (Z)-4-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylbut-2-en-1-one?
The IUPAC name of (Z)-4-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylbut-2-en-1-one (CID 46243033) is (Z)-4-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylbut-2-en-1-one.
What is the SMILES notation for (Z)-4-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylbut-2-en-1-one?
The canonical SMILES for (Z)-4-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylbut-2-en-1-one is COC/C=C(\Sc1ccc(C)cc1)C(=O)c1ccccc1.
What is the InChIKey of (Z)-4-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylbut-2-en-1-one?
The InChIKey is GCTNXONALFHAFN-ATVHPVEESA-N. The full InChI is InChI=1S/C18H18O2S/c1-14-8-10-16(11-9-14)21-17(12-13-20-2)18(19)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b17-12-.
What are the key properties of (Z)-4-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylbut-2-en-1-one?
(Z)-4-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylbut-2-en-1-one has a molecular weight of 298.41 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylbut-2-en-1-one is sourced from PubChem (CID 46243033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).