(Z)-4-methoxy-1-phenyl-2-phenylsulfanylbut-2-en-1-one

C17H16O2S — CID 46242932

IUPAC(Z)-4-methoxy-1-phenyl-2-phenylsulfanylbut-2-en-1-one
SMILESCOC/C=C(\Sc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H16O2S/c1-19-13-12-16(20-15-10-6-3-7-11-15)17(18)14-8-4-2-5-9-14/h2-12H,13H2,1H3/b16-12-
InChIKeyCDEZBFYMXPOGHH-VBKFSLOCSA-N
MW284.38 g/mol
LogP4.19
Rot. Bonds6

About (Z)-4-methoxy-1-phenyl-2-phenylsulfanylbut-2-en-1-one

(Z)-4-methoxy-1-phenyl-2-phenylsulfanylbut-2-en-1-one (PubChem CID 46242932) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is (Z)-4-methoxy-1-phenyl-2-phenylsulfanylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-4-methoxy-1-phenyl-2-phenylsulfanylbut-2-en-1-one
PubChem CID46242932
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Name(Z)-4-methoxy-1-phenyl-2-phenylsulfanylbut-2-en-1-one
SMILESCOC/C=C(\Sc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H16O2S/c1-19-13-12-16(20-15-10-6-3-7-11-15)17(18)14-8-4-2-5-9-14/h2-12H,13H2,1H3/b16-12-
InChIKeyCDEZBFYMXPOGHH-VBKFSLOCSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.19
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 (Z)-4-methoxy-1-phenyl-2-phenylsulfanylbut-2-en-1-one?
The IUPAC name of (Z)-4-methoxy-1-phenyl-2-phenylsulfanylbut-2-en-1-one (CID 46242932) is (Z)-4-methoxy-1-phenyl-2-phenylsulfanylbut-2-en-1-one.
What is the SMILES notation for (Z)-4-methoxy-1-phenyl-2-phenylsulfanylbut-2-en-1-one?
The canonical SMILES for (Z)-4-methoxy-1-phenyl-2-phenylsulfanylbut-2-en-1-one is COC/C=C(\Sc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of (Z)-4-methoxy-1-phenyl-2-phenylsulfanylbut-2-en-1-one?
The InChIKey is CDEZBFYMXPOGHH-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H16O2S/c1-19-13-12-16(20-15-10-6-3-7-11-15)17(18)14-8-4-2-5-9-14/h2-12H,13H2,1H3/b16-12-.
What are the key properties of (Z)-4-methoxy-1-phenyl-2-phenylsulfanylbut-2-en-1-one?
(Z)-4-methoxy-1-phenyl-2-phenylsulfanylbut-2-en-1-one has a molecular weight of 284.38 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methoxy-1-phenyl-2-phenylsulfanylbut-2-en-1-one is sourced from PubChem (CID 46242932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).