6-butyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione

C17H20O2S — CID 3008268

IUPAC6-butyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESCCCCC1C(=O)CC(=O)C(C)=C1Sc1ccccc1
InChIInChI=1S/C17H20O2S/c1-3-4-10-14-16(19)11-15(18)12(2)17(14)20-13-8-6-5-7-9-13/h5-9,14H,3-4,10-11H2,1-2H3
InChIKeyQSOKAJPQJMNVDX-UHFFFAOYSA-N
MW288.41 g/mol
LogP4.40
Rot. Bonds5

About 6-butyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione

6-butyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione (PubChem CID 3008268) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is 6-butyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6-butyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
PubChem CID3008268
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Name6-butyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESCCCCC1C(=O)CC(=O)C(C)=C1Sc1ccccc1
InChIInChI=1S/C17H20O2S/c1-3-4-10-14-16(19)11-15(18)12(2)17(14)20-13-8-6-5-7-9-13/h5-9,14H,3-4,10-11H2,1-2H3
InChIKeyQSOKAJPQJMNVDX-UHFFFAOYSA-N
XLogP4.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Bis(4-acetylphenyl)sulfide
CID 520243
3-Isopropyl-4-(phenylthio)naphthalene-1,2-dione
CID 44409669
2-Acetyl-5-(thiophen-2-yl)-1,6-dihydro[1,1'-biphenyl]-3(2H)-one
CID 2842209
(5R)-3-[4-(4-fluorophenyl)butyl]-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione
CID 71468876
3-(2-Tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one
CID 2806060
4'-Phenylthio-avarone
CID 6712609
(5R)-5-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)cyclohex-2-en-1-one
CID 44144019
5-(4-Methylsulfanyl-phenyl)-cyclohexane-1,3-dione
CID 9991632
(3E)-3-{[4-(Methylsulfanyl)phenyl]methylidene}-[1,1'-BI(cyclopentane)]-2-one
CID 6104251
S-phenyl cyclohexanecarbothioate
CID 10900146
(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiolane-2,4-dione
CID 71468875
2-Ethyl-4-isobutyl-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one
CID 3008253

Frequently Asked Questions

What is the IUPAC name of 6-butyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The IUPAC name of 6-butyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione (CID 3008268) is 6-butyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6-butyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 6-butyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione is CCCCC1C(=O)CC(=O)C(C)=C1Sc1ccccc1.
What is the InChIKey of 6-butyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The InChIKey is QSOKAJPQJMNVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S/c1-3-4-10-14-16(19)11-15(18)12(2)17(14)20-13-8-6-5-7-9-13/h5-9,14H,3-4,10-11H2,1-2H3.
What are the key properties of 6-butyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
6-butyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione has a molecular weight of 288.41 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).