(Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one

C28H22OS2 — CID 6477018

IUPAC(Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one
SMILESC/C(=C/C(=O)c1ccc(Sc2ccccc2)cc1)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C28H22OS2/c1-21(22-12-16-26(17-13-22)30-24-8-4-2-5-9-24)20-28(29)23-14-18-27(19-15-23)31-25-10-6-3-7-11-25/h2-20H,1H3/b21-20-
InChIKeyQBNDLZPWGPIVIC-MRCUWXFGSA-N
MW438.62 g/mol
LogP8.28
Rot. Bonds7

About (Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one

(Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one (PubChem CID 6477018) has the molecular formula C28H22OS2 and a molecular weight of 438.62 g/mol. Its IUPAC name is (Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one
PubChem CID6477018
Molecular FormulaC28H22OS2
Molecular Weight438.62 g/mol
Exact Mass438.11
IUPAC Name(Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one
SMILESC/C(=C/C(=O)c1ccc(Sc2ccccc2)cc1)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C28H22OS2/c1-21(22-12-16-26(17-13-22)30-24-8-4-2-5-9-24)20-28(29)23-14-18-27(19-15-23)31-25-10-6-3-7-11-25/h2-20H,1H3/b21-20-
InChIKeyQBNDLZPWGPIVIC-MRCUWXFGSA-N
XLogP8.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 58.28
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

1,3,5-triphenylhexa-2,4-dien-1-one
CID 628086
(Z)-1,3-bis(4-methylphenyl)but-2-en-1-one
CID 98548443
(E)-1,3-bis(4-bromophenyl)but-2-en-1-one
CID 6062603
2-oxo-2-(4-phenylsulfanylphenyl)acetic acid
CID 59163537
4-phenylpent-3-en-2-one
CID 594380
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
ethane;4-phenylpent-3-en-2-one
CID 123324566
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate
CID 59163554
bis(diphenylmethanone);phenylsulfanylbenzene
CID 159073316
3-phenylbut-2-enoate
CID 6995278
(E)-3-bromo-1-phenylbut-2-en-1-one
CID 13299915

Frequently Asked Questions

What is the IUPAC name of (Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one?
The IUPAC name of (Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one (CID 6477018) is (Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one.
What is the SMILES notation for (Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one?
The canonical SMILES for (Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one is C/C(=C/C(=O)c1ccc(Sc2ccccc2)cc1)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of (Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one?
The InChIKey is QBNDLZPWGPIVIC-MRCUWXFGSA-N. The full InChI is InChI=1S/C28H22OS2/c1-21(22-12-16-26(17-13-22)30-24-8-4-2-5-9-24)20-28(29)23-14-18-27(19-15-23)31-25-10-6-3-7-11-25/h2-20H,1H3/b21-20-.
What are the key properties of (Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one?
(Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one has a molecular weight of 438.62 g/mol, XLogP of 8.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one is sourced from PubChem (CID 6477018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).