3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one

C16H13BrOS — CID 630577

IUPAC3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)C=Cc2cccc(Br)c2)cc1
InChIInChI=1S/C16H13BrOS/c1-19-15-8-6-13(7-9-15)16(18)10-5-12-3-2-4-14(17)11-12/h2-11H,1H3
InChIKeyCCVQXKXZGSDKOG-UHFFFAOYSA-N
MW333.25 g/mol
LogP5.07
Rot. Bonds4

About 3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one

3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 630577) has the molecular formula C16H13BrOS and a molecular weight of 333.25 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID630577
Molecular FormulaC16H13BrOS
Molecular Weight333.25 g/mol
Exact Mass331.99
IUPAC Name3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)C=Cc2cccc(Br)c2)cc1
InChIInChI=1S/C16H13BrOS/c1-19-15-8-6-13(7-9-15)16(18)10-5-12-3-2-4-14(17)11-12/h2-11H,1H3
InChIKeyCCVQXKXZGSDKOG-UHFFFAOYSA-N
XLogP5.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.25
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828159
(E)-3-(3-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 6282407
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)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one
CID 70379612
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 5379882
(E)-1-(4-methylsulfanylphenyl)-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 19824628
(E)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 18982147
methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate
CID 60601094
3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 75268565
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one
CID 123139887

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 630577) is 3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(C(=O)C=Cc2cccc(Br)c2)cc1.
What is the InChIKey of 3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is CCVQXKXZGSDKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrOS/c1-19-15-8-6-13(7-9-15)16(18)10-5-12-3-2-4-14(17)11-12/h2-11H,1H3.
What are the key properties of 3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 333.25 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 630577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).