(E)-3-(2,4-diiodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one

C16H12I2OS — CID 19824534

IUPAC(E)-3-(2,4-diiodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/c2ccc(I)cc2I)cc1
InChIInChI=1S/C16H12I2OS/c1-20-14-7-3-12(4-8-14)16(19)9-5-11-2-6-13(17)10-15(11)18/h2-10H,1H3/b9-5+
InChIKeyCWAKJGFPDTXQCA-WEVVVXLNSA-N
MW506.15 g/mol
LogP5.51
Rot. Bonds4

About (E)-3-(2,4-diiodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-3-(2,4-diiodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 19824534) has the molecular formula C16H12I2OS and a molecular weight of 506.15 g/mol. Its IUPAC name is (E)-3-(2,4-diiodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-diiodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID19824534
Molecular FormulaC16H12I2OS
Molecular Weight506.15 g/mol
Exact Mass505.87
IUPAC Name(E)-3-(2,4-diiodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/c2ccc(I)cc2I)cc1
InChIInChI=1S/C16H12I2OS/c1-20-14-7-3-12(4-8-14)16(19)9-5-11-2-6-13(17)10-15(11)18/h2-10H,1H3/b9-5+
InChIKeyCWAKJGFPDTXQCA-WEVVVXLNSA-N
XLogP5.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.15
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-iodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828368
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
(E)-1-(4-methylsulfanylphenyl)-3-(2,3,4-tribromophenyl)prop-2-en-1-one
CID 19824639
(E)-3-(2-chlorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 11842511
(E)-3-(2,3-difluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 19824784
(E)-1-(4-methylsulfanylphenyl)-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 19824628
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 5379882
CID 149434797
CID 149434797
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828159
(E)-1-(4-methylsulfanylphenyl)-3-quinolin-6-ylprop-2-en-1-one
CID 55353447
3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 5186975

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-diiodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-diiodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 19824534) is (E)-3-(2,4-diiodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-diiodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-diiodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(C(=O)/C=C/c2ccc(I)cc2I)cc1.
What is the InChIKey of (E)-3-(2,4-diiodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is CWAKJGFPDTXQCA-WEVVVXLNSA-N. The full InChI is InChI=1S/C16H12I2OS/c1-20-14-7-3-12(4-8-14)16(19)9-5-11-2-6-13(17)10-15(11)18/h2-10H,1H3/b9-5+.
What are the key properties of (E)-3-(2,4-diiodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-3-(2,4-diiodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 506.15 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-diiodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19824534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).