(E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one

C22H25BrOS — CID 70379612

IUPAC(E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCSc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1
InChIInChI=1S/C22H25BrOS/c1-2-3-4-5-6-16-25-21-13-11-19(12-14-21)22(24)15-10-18-8-7-9-20(23)17-18/h7-15,17H,2-6,16H2,1H3/b15-10+
InChIKeyCAWWAJCQOQNHOO-XNTDXEJSSA-N
MW417.41 g/mol
LogP7.41
Rot. Bonds10

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

(E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one (PubChem CID 70379612) has the molecular formula C22H25BrOS and a molecular weight of 417.41 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one
PubChem CID70379612
Molecular FormulaC22H25BrOS
Molecular Weight417.41 g/mol
Exact Mass416.08
IUPAC Name(E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCSc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1
InChIInChI=1S/C22H25BrOS/c1-2-3-4-5-6-16-25-21-13-11-19(12-14-21)22(24)15-10-18-8-7-9-20(23)17-18/h7-15,17H,2-6,16H2,1H3/b15-10+
InChIKeyCAWWAJCQOQNHOO-XNTDXEJSSA-N
XLogP7.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-aminophenyl)-3-(3-octylsulfanylphenyl)prop-2-en-1-one
CID 70379528
(E)-3-(3-octadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824531
(E)-3-(3-nonoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824748
1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379564
(E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379558
3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 630577
3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one
CID 70379539
3-(4-iodophenyl)-1-(4-octylsulfanylphenyl)prop-2-en-1-one
CID 70379758
(E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one
CID 70379432
(E)-3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one
CID 70379531
1-(4-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one
CID 70379537
(E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one
CID 70379750

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one (CID 70379612) is (E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one is CCCCCCCSc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1.
What is the InChIKey of (E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is CAWWAJCQOQNHOO-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H25BrOS/c1-2-3-4-5-6-16-25-21-13-11-19(12-14-21)22(24)15-10-18-8-7-9-20(23)17-18/h7-15,17H,2-6,16H2,1H3/b15-10+.
What are the key properties of (E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one?
(E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 417.41 g/mol, XLogP of 7.41, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 70379612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).