(E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one

C20H18O2S — CID 5370790

IUPAC(E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/S/C=C/C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O2S/c1-15-3-7-17(8-4-15)19(21)11-13-23-14-12-20(22)18-9-5-16(2)6-10-18/h3-14H,1-2H3/b13-11+,14-12+
InChIKeyXNRWHKNTDVFOBH-PHEQNACWSA-N
MW322.43 g/mol
LogP5.13
Rot. Bonds6

About (E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one

(E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one (PubChem CID 5370790) has the molecular formula C20H18O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is (E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
PubChem CID5370790
Molecular FormulaC20H18O2S
Molecular Weight322.43 g/mol
Exact Mass322.10
IUPAC Name(E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/S/C=C/C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O2S/c1-15-3-7-17(8-4-15)19(21)11-13-23-14-12-20(22)18-9-5-16(2)6-10-18/h3-14H,1-2H3/b13-11+,14-12+
InChIKeyXNRWHKNTDVFOBH-PHEQNACWSA-N
XLogP5.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.43
LogP ≤ 55.13
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

(Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 92858259
1-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 2825443
(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 5378306
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 625657
(Z)-1-(4-methylphenyl)pent-2-en-1-one
CID 11672749
(E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium
CID 161393105
(E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile
CID 15563567
triethyl-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]azanium chloride
CID 15193812
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
(E)-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 134185462
bis(bis(4-methylphenyl)diazene);bis((E)-1,3-bis(4-methylphenyl)prop-2-en-1-one)
CID 159108688

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one (CID 5370790) is (E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one is Cc1ccc(C(=O)/C=C/S/C=C/C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one?
The InChIKey is XNRWHKNTDVFOBH-PHEQNACWSA-N. The full InChI is InChI=1S/C20H18O2S/c1-15-3-7-17(8-4-15)19(21)11-13-23-14-12-20(22)18-9-5-16(2)6-10-18/h3-14H,1-2H3/b13-11+,14-12+.
What are the key properties of (E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one?
(E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one has a molecular weight of 322.43 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one is sourced from PubChem (CID 5370790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).