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

C14H16O2S2 — CID 71326301

IUPAC5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
SMILESCOc1ccc(C=CC(=O)C=C(SC)SC)cc1
InChIInChI=1S/C14H16O2S2/c1-16-13-8-5-11(6-9-13)4-7-12(15)10-14(17-2)18-3/h4-10H,1-3H3
InChIKeyDCNKDFPYHHCRQR-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.84
Rot. Bonds6

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

5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one (PubChem CID 71326301) has the molecular formula C14H16O2S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
PubChem CID71326301
Molecular FormulaC14H16O2S2
Molecular Weight280.41 g/mol
Exact Mass280.06
IUPAC Name5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
SMILESCOc1ccc(C=CC(=O)C=C(SC)SC)cc1
InChIInChI=1S/C14H16O2S2/c1-16-13-8-5-11(6-9-13)4-7-12(15)10-14(17-2)18-3/h4-10H,1-3H3
InChIKeyDCNKDFPYHHCRQR-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.84
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)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one
CID 101348718
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)penta-1,4-dien-3-one
CID 23464062
(4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one
CID 11747078
1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 3869424
5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one
CID 596513
(3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one
CID 135073117
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
CID 69129935
CID 69129935
CID 59090938
CID 59090938

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one?
The IUPAC name of 5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one (CID 71326301) is 5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one?
The canonical SMILES for 5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one is COc1ccc(C=CC(=O)C=C(SC)SC)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one?
The InChIKey is DCNKDFPYHHCRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S2/c1-16-13-8-5-11(6-9-13)4-7-12(15)10-14(17-2)18-3/h4-10H,1-3H3.
What are the key properties of 5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one?
5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one has a molecular weight of 280.41 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one is sourced from PubChem (CID 71326301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).