6-(butoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione

C18H22O3S — CID 3008249

IUPAC6-(butoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESCCCCOCC1C(=O)CC(=O)C(C)=C1Sc1ccccc1
InChIInChI=1S/C18H22O3S/c1-3-4-10-21-12-15-17(20)11-16(19)13(2)18(15)22-14-8-6-5-7-9-14/h5-9,15H,3-4,10-12H2,1-2H3
InChIKeyBPFKSTQMUQNJQN-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.03
Rot. Bonds7

About 6-(butoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione

6-(butoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione (PubChem CID 3008249) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 6-(butoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6-(butoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
PubChem CID3008249
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name6-(butoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESCCCCOCC1C(=O)CC(=O)C(C)=C1Sc1ccccc1
InChIInChI=1S/C18H22O3S/c1-3-4-10-21-12-15-17(20)11-16(19)13(2)18(15)22-14-8-6-5-7-9-14/h5-9,15H,3-4,10-12H2,1-2H3
InChIKeyBPFKSTQMUQNJQN-UHFFFAOYSA-N
XLogP4.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.03
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 6-(butoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The IUPAC name of 6-(butoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione (CID 3008249) is 6-(butoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6-(butoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 6-(butoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione is CCCCOCC1C(=O)CC(=O)C(C)=C1Sc1ccccc1.
What is the InChIKey of 6-(butoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The InChIKey is BPFKSTQMUQNJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3S/c1-3-4-10-21-12-15-17(20)11-16(19)13(2)18(15)22-14-8-6-5-7-9-14/h5-9,15H,3-4,10-12H2,1-2H3.
What are the key properties of 6-(butoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
6-(butoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione has a molecular weight of 318.44 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).