(4E)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)-6,6-dimethylhepta-1,4-dien-3-one

C20H28O2S2 — CID 154718589

IUPAC(4E)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)-6,6-dimethylhepta-1,4-dien-3-one
SMILESCCSC(SCC)=C(C(=O)/C=C/C(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C20H28O2S2/c1-7-23-19(24-8-2)18(17(21)13-14-20(3,4)5)15-9-11-16(22-6)12-10-15/h9-14H,7-8H2,1-6H3/b14-13+
InChIKeyFUPLAYKTWVJHNO-BUHFOSPRSA-N
MW364.58 g/mol
LogP6.04
Rot. Bonds8

About (4E)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)-6,6-dimethylhepta-1,4-dien-3-one

(4E)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)-6,6-dimethylhepta-1,4-dien-3-one (PubChem CID 154718589) has the molecular formula C20H28O2S2 and a molecular weight of 364.58 g/mol. Its IUPAC name is (4E)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)-6,6-dimethylhepta-1,4-dien-3-one.

Molecular Properties

Compound Name(4E)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)-6,6-dimethylhepta-1,4-dien-3-one
PubChem CID154718589
Molecular FormulaC20H28O2S2
Molecular Weight364.58 g/mol
Exact Mass364.15
IUPAC Name(4E)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)-6,6-dimethylhepta-1,4-dien-3-one
SMILESCCSC(SCC)=C(C(=O)/C=C/C(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C20H28O2S2/c1-7-23-19(24-8-2)18(17(21)13-14-20(3,4)5)15-9-11-16(22-6)12-10-15/h9-14H,7-8H2,1-6H3/b14-13+
InChIKeyFUPLAYKTWVJHNO-BUHFOSPRSA-N
XLogP6.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.58
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4E)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)-6,6-dimethylhepta-1,4-dien-3-one with MolForge

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Related Compounds

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(E)-N-[(4-methoxyphenyl)methyl]-4,4-dimethylpent-2-enamide
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4-methoxybenzoic acid;silver
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CID 143304952
triethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride
CID 72737997
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
S-(2-methoxyethyl) 4-methoxybenzenecarbothioate
CID 121219372
ethenyl acetate;4-methoxybenzoic acid
CID 174932514
ethyl acetate;4-methoxybenzoic acid
CID 158342660

Frequently Asked Questions

What is the IUPAC name of (4E)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)-6,6-dimethylhepta-1,4-dien-3-one?
The IUPAC name of (4E)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)-6,6-dimethylhepta-1,4-dien-3-one (CID 154718589) is (4E)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)-6,6-dimethylhepta-1,4-dien-3-one.
What is the SMILES notation for (4E)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)-6,6-dimethylhepta-1,4-dien-3-one?
The canonical SMILES for (4E)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)-6,6-dimethylhepta-1,4-dien-3-one is CCSC(SCC)=C(C(=O)/C=C/C(C)(C)C)c1ccc(OC)cc1.
What is the InChIKey of (4E)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)-6,6-dimethylhepta-1,4-dien-3-one?
The InChIKey is FUPLAYKTWVJHNO-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H28O2S2/c1-7-23-19(24-8-2)18(17(21)13-14-20(3,4)5)15-9-11-16(22-6)12-10-15/h9-14H,7-8H2,1-6H3/b14-13+.
What are the key properties of (4E)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)-6,6-dimethylhepta-1,4-dien-3-one?
(4E)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)-6,6-dimethylhepta-1,4-dien-3-one has a molecular weight of 364.58 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)-6,6-dimethylhepta-1,4-dien-3-one is sourced from PubChem (CID 154718589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).