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

C17H16OS2 — CID 5378556

IUPAC(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C17H16OS2/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+
InChIKeyRSFMOXYGJZKDCF-LFYBBSHMSA-N
MW300.45 g/mol
LogP5.03
Rot. Bonds5

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

(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 5378556) has the molecular formula C17H16OS2 and a molecular weight of 300.45 g/mol. Its IUPAC name is (E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID5378556
Molecular FormulaC17H16OS2
Molecular Weight300.45 g/mol
Exact Mass300.06
IUPAC Name(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C17H16OS2/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+
InChIKeyRSFMOXYGJZKDCF-LFYBBSHMSA-N
XLogP5.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.45
LogP ≤ 55.03
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

1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 5379882
2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid
CID 10317192
(E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 155385825
(E)-1-(4-methylsulfanylphenyl)-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 19824628
3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 75268565
(E)-1-(4-dodecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 19824615
(E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one
CID 19824573
3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828159
4-(4-methylsulfanylphenyl)but-3-en-2-one
CID 54442603
3-(3-iodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828368
(E)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 18982147

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one (CID 5378556) is (E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(/C=C/C(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of (E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is RSFMOXYGJZKDCF-LFYBBSHMSA-N. The full InChI is InChI=1S/C17H16OS2/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+.
What are the key properties of (E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 300.45 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 5378556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).