1-[4-(2,4-dichlorophenoxy)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one

C17H14Cl2O2S2 — CID 2806224

IUPAC1-[4-(2,4-dichlorophenoxy)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one
SMILESCSC(=CC(=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1)SC
InChIInChI=1S/C17H14Cl2O2S2/c1-22-17(23-2)10-15(20)11-3-6-13(7-4-11)21-16-8-5-12(18)9-14(16)19/h3-10H,1-2H3
InChIKeyJVIXFHUPPDLVRL-UHFFFAOYSA-N
MW385.34 g/mol
LogP6.54
Rot. Bonds6

About 1-[4-(2,4-dichlorophenoxy)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one

1-[4-(2,4-dichlorophenoxy)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one (PubChem CID 2806224) has the molecular formula C17H14Cl2O2S2 and a molecular weight of 385.34 g/mol. Its IUPAC name is 1-[4-(2,4-dichlorophenoxy)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2,4-dichlorophenoxy)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one
PubChem CID2806224
Molecular FormulaC17H14Cl2O2S2
Molecular Weight385.34 g/mol
Exact Mass383.98
IUPAC Name1-[4-(2,4-dichlorophenoxy)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one
SMILESCSC(=CC(=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1)SC
InChIInChI=1S/C17H14Cl2O2S2/c1-22-17(23-2)10-15(20)11-3-6-13(7-4-11)21-16-8-5-12(18)9-14(16)19/h3-10H,1-2H3
InChIKeyJVIXFHUPPDLVRL-UHFFFAOYSA-N
XLogP6.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.34
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,4-dichlorophenoxy)benzoate
CID 28911715
[4-(2,4-dichlorophenoxy)phenyl] propanoate
CID 67553768
1-[3-chloro-4-(2,4-dichlorophenoxy)phenyl]ethanone
CID 63532509
1-chloro-4-(4-chlorophenoxy)benzene;1-[5-chloro-2-(4-chlorophenoxy)phenyl]ethanone;1-[5-chloro-2-(2,4-dichlorophenoxy)phenyl]ethanone;2,4-dichloro-1-(4-chlorophenoxy)benzene;methane
CID 160666501
(E)-3-(2,4-dichlorophenoxy)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27013707
[4-(2,4-dichlorophenoxy)anilino] acetate
CID 154699813
(Z)-4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid
CID 25251032
(2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]butanoic acid
CID 67627355
propan-2-yl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate
CID 12767799
1-[4-(2,4-dichlorophenoxy)phenyl]-3-(1H-imidazol-2-yl)-2-methylpropan-1-one
CID 70525281
1-[3-[4-(2,4-dichlorophenoxy)phenyl]but-2-enyl]piperidine
CID 54423358
1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one
CID 799459

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dichlorophenoxy)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(2,4-dichlorophenoxy)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one (CID 2806224) is 1-[4-(2,4-dichlorophenoxy)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(2,4-dichlorophenoxy)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(2,4-dichlorophenoxy)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one is CSC(=CC(=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1)SC.
What is the InChIKey of 1-[4-(2,4-dichlorophenoxy)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The InChIKey is JVIXFHUPPDLVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O2S2/c1-22-17(23-2)10-15(20)11-3-6-13(7-4-11)21-16-8-5-12(18)9-14(16)19/h3-10H,1-2H3.
What are the key properties of 1-[4-(2,4-dichlorophenoxy)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one?
1-[4-(2,4-dichlorophenoxy)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one has a molecular weight of 385.34 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dichlorophenoxy)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one is sourced from PubChem (CID 2806224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).