6-chloro-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]thiochromen-2-one

C18H9Cl3O2S — CID 67008259

IUPAC6-chloro-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]thiochromen-2-one
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)c1cc2cc(Cl)ccc2sc1=O
InChIInChI=1S/C18H9Cl3O2S/c19-12-4-6-17-11(7-12)8-14(18(23)24-17)16(22)5-2-10-1-3-13(20)9-15(10)21/h1-9H/b5-2+
InChIKeyDUEAWCQJEHASAR-GORDUTHDSA-N
MW395.69 g/mol
LogP6.12
Rot. Bonds3

About 6-chloro-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]thiochromen-2-one

6-chloro-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]thiochromen-2-one (PubChem CID 67008259) has the molecular formula C18H9Cl3O2S and a molecular weight of 395.69 g/mol. Its IUPAC name is 6-chloro-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]thiochromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]thiochromen-2-one
PubChem CID67008259
Molecular FormulaC18H9Cl3O2S
Molecular Weight395.69 g/mol
Exact Mass393.94
IUPAC Name6-chloro-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]thiochromen-2-one
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)c1cc2cc(Cl)ccc2sc1=O
InChIInChI=1S/C18H9Cl3O2S/c19-12-4-6-17-11(7-12)8-14(18(23)24-17)16(22)5-2-10-1-3-13(20)9-15(10)21/h1-9H/b5-2+
InChIKeyDUEAWCQJEHASAR-GORDUTHDSA-N
XLogP6.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.69
LogP ≤ 56.12
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]thiochromen-2-one?
The IUPAC name of 6-chloro-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]thiochromen-2-one (CID 67008259) is 6-chloro-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]thiochromen-2-one.
What is the SMILES notation for 6-chloro-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]thiochromen-2-one?
The canonical SMILES for 6-chloro-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]thiochromen-2-one is O=C(/C=C/c1ccc(Cl)cc1Cl)c1cc2cc(Cl)ccc2sc1=O.
What is the InChIKey of 6-chloro-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]thiochromen-2-one?
The InChIKey is DUEAWCQJEHASAR-GORDUTHDSA-N. The full InChI is InChI=1S/C18H9Cl3O2S/c19-12-4-6-17-11(7-12)8-14(18(23)24-17)16(22)5-2-10-1-3-13(20)9-15(10)21/h1-9H/b5-2+.
What are the key properties of 6-chloro-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]thiochromen-2-one?
6-chloro-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]thiochromen-2-one has a molecular weight of 395.69 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]thiochromen-2-one is sourced from PubChem (CID 67008259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).