4-methyl-5-phenylsulfanyl-6-(propoxymethyl)cyclohex-4-ene-1,3-dione

C17H20O3S — CID 3008248

IUPAC4-methyl-5-phenylsulfanyl-6-(propoxymethyl)cyclohex-4-ene-1,3-dione
SMILESCCCOCC1C(=O)CC(=O)C(C)=C1Sc1ccccc1
InChIInChI=1S/C17H20O3S/c1-3-9-20-11-14-16(19)10-15(18)12(2)17(14)21-13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3
InChIKeyHNCFCXPTXVXZGQ-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.64
Rot. Bonds6

About 4-methyl-5-phenylsulfanyl-6-(propoxymethyl)cyclohex-4-ene-1,3-dione

4-methyl-5-phenylsulfanyl-6-(propoxymethyl)cyclohex-4-ene-1,3-dione (PubChem CID 3008248) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is 4-methyl-5-phenylsulfanyl-6-(propoxymethyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-methyl-5-phenylsulfanyl-6-(propoxymethyl)cyclohex-4-ene-1,3-dione
PubChem CID3008248
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name4-methyl-5-phenylsulfanyl-6-(propoxymethyl)cyclohex-4-ene-1,3-dione
SMILESCCCOCC1C(=O)CC(=O)C(C)=C1Sc1ccccc1
InChIInChI=1S/C17H20O3S/c1-3-9-20-11-14-16(19)10-15(18)12(2)17(14)21-13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3
InChIKeyHNCFCXPTXVXZGQ-UHFFFAOYSA-N
XLogP3.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-phenylsulfanyl-6-(propoxymethyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 4-methyl-5-phenylsulfanyl-6-(propoxymethyl)cyclohex-4-ene-1,3-dione (CID 3008248) is 4-methyl-5-phenylsulfanyl-6-(propoxymethyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-methyl-5-phenylsulfanyl-6-(propoxymethyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-methyl-5-phenylsulfanyl-6-(propoxymethyl)cyclohex-4-ene-1,3-dione is CCCOCC1C(=O)CC(=O)C(C)=C1Sc1ccccc1.
What is the InChIKey of 4-methyl-5-phenylsulfanyl-6-(propoxymethyl)cyclohex-4-ene-1,3-dione?
The InChIKey is HNCFCXPTXVXZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-3-9-20-11-14-16(19)10-15(18)12(2)17(14)21-13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3.
What are the key properties of 4-methyl-5-phenylsulfanyl-6-(propoxymethyl)cyclohex-4-ene-1,3-dione?
4-methyl-5-phenylsulfanyl-6-(propoxymethyl)cyclohex-4-ene-1,3-dione has a molecular weight of 304.41 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-phenylsulfanyl-6-(propoxymethyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).