3-(2,5-dichlorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one

C16H12Cl2O2S — CID 2801839

IUPAC3-(2,5-dichlorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=CSc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H12Cl2O2S/c1-20-13-5-2-11(3-6-13)15(19)8-9-21-16-10-12(17)4-7-14(16)18/h2-10H,1H3
InChIKeyBCCHKSOMNHCNSK-UHFFFAOYSA-N
MW339.24 g/mol
LogP5.49
Rot. Bonds5

About 3-(2,5-dichlorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one

3-(2,5-dichlorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 2801839) has the molecular formula C16H12Cl2O2S and a molecular weight of 339.24 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID2801839
Molecular FormulaC16H12Cl2O2S
Molecular Weight339.24 g/mol
Exact Mass337.99
IUPAC Name3-(2,5-dichlorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=CSc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H12Cl2O2S/c1-20-13-5-2-11(3-6-13)15(19)8-9-21-16-10-12(17)4-7-14(16)18/h2-10H,1H3
InChIKeyBCCHKSOMNHCNSK-UHFFFAOYSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.24
LogP ≤ 55.49
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)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
1-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 2825443
(E)-3-(2,4-dichlorophenoxy)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27013707
(E)-1-(4-chlorophenyl)-3-(4-methoxyphenoxy)prop-2-en-1-one
CID 27014118
3-chloro-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27468
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 625657
(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 5378306
(E)-3-(2-chloro-5-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27013706
3-(4-chloro-2-hydroxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 870858
3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 818487
(E)-3-(4-chloro-2-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6188155
3-(5-chloro-2-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 799053

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2,5-dichlorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one (CID 2801839) is 3-(2,5-dichlorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2,5-dichlorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2,5-dichlorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C=CSc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 3-(2,5-dichlorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is BCCHKSOMNHCNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O2S/c1-20-13-5-2-11(3-6-13)15(19)8-9-21-16-10-12(17)4-7-14(16)18/h2-10H,1H3.
What are the key properties of 3-(2,5-dichlorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one?
3-(2,5-dichlorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 339.24 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 2801839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).