(Z)-1-(2,4-dichlorophenyl)-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-phenylbut-2-en-1-one

C18H16Cl2O2S — CID 146165005

IUPAC(Z)-1-(2,4-dichlorophenyl)-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-phenylbut-2-en-1-one
SMILESCS(C)(=O)=C/C(=C\C(=O)c1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C18H16Cl2O2S/c1-23(2,22)12-14(13-6-4-3-5-7-13)10-18(21)16-9-8-15(19)11-17(16)20/h3-12H,1-2H3/b14-10+
InChIKeyNRUSFBZFFPDENY-GXDHUFHOSA-N
MW367.30 g/mol
LogP4.61
Rot. Bonds4

About (Z)-1-(2,4-dichlorophenyl)-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-phenylbut-2-en-1-one

(Z)-1-(2,4-dichlorophenyl)-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-phenylbut-2-en-1-one (PubChem CID 146165005) has the molecular formula C18H16Cl2O2S and a molecular weight of 367.30 g/mol. Its IUPAC name is (Z)-1-(2,4-dichlorophenyl)-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(2,4-dichlorophenyl)-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-phenylbut-2-en-1-one
PubChem CID146165005
Molecular FormulaC18H16Cl2O2S
Molecular Weight367.30 g/mol
Exact Mass366.02
IUPAC Name(Z)-1-(2,4-dichlorophenyl)-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-phenylbut-2-en-1-one
SMILESCS(C)(=O)=C/C(=C\C(=O)c1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C18H16Cl2O2S/c1-23(2,22)12-14(13-6-4-3-5-7-13)10-18(21)16-9-8-15(19)11-17(16)20/h3-12H,1-2H3/b14-10+
InChIKeyNRUSFBZFFPDENY-GXDHUFHOSA-N
XLogP4.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2,4-dichlorophenyl)-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-phenylbut-2-en-1-one?
The IUPAC name of (Z)-1-(2,4-dichlorophenyl)-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-phenylbut-2-en-1-one (CID 146165005) is (Z)-1-(2,4-dichlorophenyl)-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-phenylbut-2-en-1-one.
What is the SMILES notation for (Z)-1-(2,4-dichlorophenyl)-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-phenylbut-2-en-1-one?
The canonical SMILES for (Z)-1-(2,4-dichlorophenyl)-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-phenylbut-2-en-1-one is CS(C)(=O)=C/C(=C\C(=O)c1ccc(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of (Z)-1-(2,4-dichlorophenyl)-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-phenylbut-2-en-1-one?
The InChIKey is NRUSFBZFFPDENY-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H16Cl2O2S/c1-23(2,22)12-14(13-6-4-3-5-7-13)10-18(21)16-9-8-15(19)11-17(16)20/h3-12H,1-2H3/b14-10+.
What are the key properties of (Z)-1-(2,4-dichlorophenyl)-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-phenylbut-2-en-1-one?
(Z)-1-(2,4-dichlorophenyl)-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-phenylbut-2-en-1-one has a molecular weight of 367.30 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2,4-dichlorophenyl)-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-phenylbut-2-en-1-one is sourced from PubChem (CID 146165005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).