(4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one

C13H14OS2 — CID 11747078

IUPAC(4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one
SMILESCSC(=CC(=O)/C=C/c1ccccc1)SC
InChIInChI=1S/C13H14OS2/c1-15-13(16-2)10-12(14)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+
InChIKeyCWGGIULRTGKPIM-CMDGGOBGSA-N
MW250.39 g/mol
LogP3.84
Rot. Bonds5

About (4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one

(4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one (PubChem CID 11747078) has the molecular formula C13H14OS2 and a molecular weight of 250.39 g/mol. Its IUPAC name is (4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name(4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one
PubChem CID11747078
Molecular FormulaC13H14OS2
Molecular Weight250.39 g/mol
Exact Mass250.05
IUPAC Name(4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one
SMILESCSC(=CC(=O)/C=C/c1ccccc1)SC
InChIInChI=1S/C13H14OS2/c1-15-13(16-2)10-12(14)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+
InChIKeyCWGGIULRTGKPIM-CMDGGOBGSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.84
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

5-methyl-1-phenylhexa-1,4-dien-3-one
CID 73164511
(1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one
CID 6474898
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
S-methyl (2Z,4E)-3-hydroxy-5-phenylpenta-2,4-dienethioate
CID 135542757
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
CID 71326301
methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate
CID 90880390

Frequently Asked Questions

What is the IUPAC name of (4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one?
The IUPAC name of (4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one (CID 11747078) is (4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one.
What is the SMILES notation for (4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one?
The canonical SMILES for (4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one is CSC(=CC(=O)/C=C/c1ccccc1)SC.
What is the InChIKey of (4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one?
The InChIKey is CWGGIULRTGKPIM-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H14OS2/c1-15-13(16-2)10-12(14)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+.
What are the key properties of (4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one?
(4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one has a molecular weight of 250.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one is sourced from PubChem (CID 11747078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).