(E)-1-(4-aminophenyl)-3-(3-octylsulfanylphenyl)prop-2-en-1-one

C23H29NOS — CID 70379528

IUPAC(E)-1-(4-aminophenyl)-3-(3-octylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCSc1cccc(/C=C/C(=O)c2ccc(N)cc2)c1
InChIInChI=1S/C23H29NOS/c1-2-3-4-5-6-7-17-26-22-10-8-9-19(18-22)11-16-23(25)20-12-14-21(24)15-13-20/h8-16,18H,2-7,17,24H2,1H3/b16-11+
InChIKeyCSHIVDVYQIWNHF-LFIBNONCSA-N
MW367.56 g/mol
LogP6.62
Rot. Bonds11

About (E)-1-(4-aminophenyl)-3-(3-octylsulfanylphenyl)prop-2-en-1-one

(E)-1-(4-aminophenyl)-3-(3-octylsulfanylphenyl)prop-2-en-1-one (PubChem CID 70379528) has the molecular formula C23H29NOS and a molecular weight of 367.56 g/mol. Its IUPAC name is (E)-1-(4-aminophenyl)-3-(3-octylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-aminophenyl)-3-(3-octylsulfanylphenyl)prop-2-en-1-one
PubChem CID70379528
Molecular FormulaC23H29NOS
Molecular Weight367.56 g/mol
Exact Mass367.20
IUPAC Name(E)-1-(4-aminophenyl)-3-(3-octylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCSc1cccc(/C=C/C(=O)c2ccc(N)cc2)c1
InChIInChI=1S/C23H29NOS/c1-2-3-4-5-6-7-17-26-22-10-8-9-19(18-22)11-16-23(25)20-12-14-21(24)15-13-20/h8-16,18H,2-7,17,24H2,1H3/b16-11+
InChIKeyCSHIVDVYQIWNHF-LFIBNONCSA-N
XLogP6.62
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.56
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one
CID 70379612
(E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one
CID 70379750
(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-(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
3-heptylsulfanylbenzaldehyde
CID 66355979
3-decylsulfanylbenzaldehyde
CID 66356420

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-aminophenyl)-3-(3-octylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-aminophenyl)-3-(3-octylsulfanylphenyl)prop-2-en-1-one (CID 70379528) is (E)-1-(4-aminophenyl)-3-(3-octylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-aminophenyl)-3-(3-octylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-aminophenyl)-3-(3-octylsulfanylphenyl)prop-2-en-1-one is CCCCCCCCSc1cccc(/C=C/C(=O)c2ccc(N)cc2)c1.
What is the InChIKey of (E)-1-(4-aminophenyl)-3-(3-octylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is CSHIVDVYQIWNHF-LFIBNONCSA-N. The full InChI is InChI=1S/C23H29NOS/c1-2-3-4-5-6-7-17-26-22-10-8-9-19(18-22)11-16-23(25)20-12-14-21(24)15-13-20/h8-16,18H,2-7,17,24H2,1H3/b16-11+.
What are the key properties of (E)-1-(4-aminophenyl)-3-(3-octylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(4-aminophenyl)-3-(3-octylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 367.56 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-aminophenyl)-3-(3-octylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 70379528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).