6-methoxy-4-methyl-6-[(2Z)-3-phenylsulfanylpenta-2,4-dienoxy]cyclohexa-2,4-dien-1-one

C19H20O3S — CID 135068847

IUPAC6-methoxy-4-methyl-6-[(2Z)-3-phenylsulfanylpenta-2,4-dienoxy]cyclohexa-2,4-dien-1-one
SMILESC=C/C(=C/COC1(OC)C=C(C)C=CC1=O)Sc1ccccc1
InChIInChI=1S/C19H20O3S/c1-4-16(23-17-8-6-5-7-9-17)12-13-22-19(21-3)14-15(2)10-11-18(19)20/h4-12,14H,1,13H2,2-3H3/b16-12-
InChIKeyJAJPGZWJFQNZNR-VBKFSLOCSA-N
MW328.43 g/mol
LogP4.29
Rot. Bonds7

About 6-methoxy-4-methyl-6-[(2Z)-3-phenylsulfanylpenta-2,4-dienoxy]cyclohexa-2,4-dien-1-one

6-methoxy-4-methyl-6-[(2Z)-3-phenylsulfanylpenta-2,4-dienoxy]cyclohexa-2,4-dien-1-one (PubChem CID 135068847) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is 6-methoxy-4-methyl-6-[(2Z)-3-phenylsulfanylpenta-2,4-dienoxy]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-methoxy-4-methyl-6-[(2Z)-3-phenylsulfanylpenta-2,4-dienoxy]cyclohexa-2,4-dien-1-one
PubChem CID135068847
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name6-methoxy-4-methyl-6-[(2Z)-3-phenylsulfanylpenta-2,4-dienoxy]cyclohexa-2,4-dien-1-one
SMILESC=C/C(=C/COC1(OC)C=C(C)C=CC1=O)Sc1ccccc1
InChIInChI=1S/C19H20O3S/c1-4-16(23-17-8-6-5-7-9-17)12-13-22-19(21-3)14-15(2)10-11-18(19)20/h4-12,14H,1,13H2,2-3H3/b16-12-
InChIKeyJAJPGZWJFQNZNR-VBKFSLOCSA-N
XLogP4.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-methoxy-4-methyl-6-[(2Z)-3-phenylsulfanylpenta-2,4-dienoxy]cyclohexa-2,4-dien-1-one with MolForge

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Related Compounds

Ethyl 4-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate
CID 15642658
Ethyl 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate
CID 15642673
(6S)-6-phenylsulfanyl-2H-pyran-5-one
CID 90894507
ethyl (2E,4E)-4-methyl-2-(2-oxoethenyl)-5-phenylsulfanylpenta-2,4-dienoate
CID 134873953
5-O-ethyl 1-O-prop-2-enyl (E)-3-(benzenesulfonyl)-4-oxopent-2-enedioate
CID 14084205
5-O-ethyl 1-O-prop-2-enyl 3-(benzenesulfonyl)-4-oxopent-2-enedioate
CID 54200139
1-O-ethyl 6-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate
CID 54288746
2-Hydroxy-5-phenylsulfanyl-hexa-2,4-dienedioic acid diethyl ester
CID 54365660
6-O-tert-butyl 1-O-ethyl 5-oxo-2-phenylsulfanylhex-2-enedioate
CID 54366712
6-O-ethyl 1-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate
CID 54522573
[3-(2-Methylprop-2-enoyloxy)-2-oxopropyl]-diphenylsulfanium
CID 59850772
6-phenylsulfanyl-2H-pyran-5-one
CID 86074276

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-methyl-6-[(2Z)-3-phenylsulfanylpenta-2,4-dienoxy]cyclohexa-2,4-dien-1-one?
The IUPAC name of 6-methoxy-4-methyl-6-[(2Z)-3-phenylsulfanylpenta-2,4-dienoxy]cyclohexa-2,4-dien-1-one (CID 135068847) is 6-methoxy-4-methyl-6-[(2Z)-3-phenylsulfanylpenta-2,4-dienoxy]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-methoxy-4-methyl-6-[(2Z)-3-phenylsulfanylpenta-2,4-dienoxy]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-methoxy-4-methyl-6-[(2Z)-3-phenylsulfanylpenta-2,4-dienoxy]cyclohexa-2,4-dien-1-one is C=C/C(=C/COC1(OC)C=C(C)C=CC1=O)Sc1ccccc1.
What is the InChIKey of 6-methoxy-4-methyl-6-[(2Z)-3-phenylsulfanylpenta-2,4-dienoxy]cyclohexa-2,4-dien-1-one?
The InChIKey is JAJPGZWJFQNZNR-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H20O3S/c1-4-16(23-17-8-6-5-7-9-17)12-13-22-19(21-3)14-15(2)10-11-18(19)20/h4-12,14H,1,13H2,2-3H3/b16-12-.
What are the key properties of 6-methoxy-4-methyl-6-[(2Z)-3-phenylsulfanylpenta-2,4-dienoxy]cyclohexa-2,4-dien-1-one?
6-methoxy-4-methyl-6-[(2Z)-3-phenylsulfanylpenta-2,4-dienoxy]cyclohexa-2,4-dien-1-one has a molecular weight of 328.43 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-methyl-6-[(2Z)-3-phenylsulfanylpenta-2,4-dienoxy]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 135068847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).