3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one

C21H24O2S — CID 67829039

IUPAC3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
SMILESCCCOc1cccc(C=CC(=O)c2ccc(SCCC)cc2)c1
InChIInChI=1S/C21H24O2S/c1-3-14-23-19-7-5-6-17(16-19)8-13-21(22)18-9-11-20(12-10-18)24-15-4-2/h5-13,16H,3-4,14-15H2,1-2H3
InChIKeyBGQQVCKPWCZGKM-UHFFFAOYSA-N
MW340.49 g/mol
LogP5.87
Rot. Bonds9

About 3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one

3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one (PubChem CID 67829039) has the molecular formula C21H24O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
PubChem CID67829039
Molecular FormulaC21H24O2S
Molecular Weight340.49 g/mol
Exact Mass340.15
IUPAC Name3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
SMILESCCCOc1cccc(C=CC(=O)c2ccc(SCCC)cc2)c1
InChIInChI=1S/C21H24O2S/c1-3-14-23-19-7-5-6-17(16-19)8-13-21(22)18-9-11-20(12-10-18)24-15-4-2/h5-13,16H,3-4,14-15H2,1-2H3
InChIKeyBGQQVCKPWCZGKM-UHFFFAOYSA-N
XLogP5.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 55.87
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

(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
(E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824498
(E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824539
(E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one
CID 19824741
3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67828888
3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67828238
(E)-3-(3-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369361
(E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one
CID 70379612
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377
(E)-3-[3-(2-methoxyethoxy)phenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 52683145
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754

Frequently Asked Questions

What is the IUPAC name of 3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one (CID 67829039) is 3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one is CCCOc1cccc(C=CC(=O)c2ccc(SCCC)cc2)c1.
What is the InChIKey of 3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is BGQQVCKPWCZGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2S/c1-3-14-23-19-7-5-6-17(16-19)8-13-21(22)18-9-11-20(12-10-18)24-15-4-2/h5-13,16H,3-4,14-15H2,1-2H3.
What are the key properties of 3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 340.49 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 67829039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).