1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one

C26H24O2S2 — CID 3869424

IUPAC1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1ccc(C=CC(=O)C=C(SCc2ccccc2)SCc2ccccc2)cc1
InChIInChI=1S/C26H24O2S2/c1-28-25-16-13-21(14-17-25)12-15-24(27)18-26(29-19-22-8-4-2-5-9-22)30-20-23-10-6-3-7-11-23/h2-18H,19-20H2,1H3
InChIKeyZWPPRLMBSGPIAY-UHFFFAOYSA-N
MW432.61 g/mol
LogP6.99
Rot. Bonds10

About 1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one

1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one (PubChem CID 3869424) has the molecular formula C26H24O2S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one
PubChem CID3869424
Molecular FormulaC26H24O2S2
Molecular Weight432.61 g/mol
Exact Mass432.12
IUPAC Name1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1ccc(C=CC(=O)C=C(SCc2ccccc2)SCc2ccccc2)cc1
InChIInChI=1S/C26H24O2S2/c1-28-25-16-13-21(14-17-25)12-15-24(27)18-26(29-19-22-8-4-2-5-9-22)30-20-23-10-6-3-7-11-23/h2-18H,19-20H2,1H3
InChIKeyZWPPRLMBSGPIAY-UHFFFAOYSA-N
XLogP6.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one
CID 127027135
5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
CID 71326301
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel
CID 10842631
(1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one
CID 101348718
(E)-1-(4-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 162400827
S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 102357044
(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 23464062
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene
CID 118117364
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
(E)-3-(4-methoxyphenyl)-N-[(2R)-1-phenylpropan-2-yl]prop-2-enamide
CID 757128

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of 1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one (CID 3869424) is 1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for 1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for 1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one is COc1ccc(C=CC(=O)C=C(SCc2ccccc2)SCc2ccccc2)cc1.
What is the InChIKey of 1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is ZWPPRLMBSGPIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O2S2/c1-28-25-16-13-21(14-17-25)12-15-24(27)18-26(29-19-22-8-4-2-5-9-22)30-20-23-10-6-3-7-11-23/h2-18H,19-20H2,1H3.
What are the key properties of 1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one?
1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 432.61 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 3869424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).