6-(2-hydroxyethoxymethyl)-4-(2-methylpropanoyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione

C19H22O5S — CID 3008213

IUPAC6-(2-hydroxyethoxymethyl)-4-(2-methylpropanoyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESCC(C)C(=O)C1=C(Sc2ccccc2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C19H22O5S/c1-12(2)18(23)17-16(22)10-15(21)14(11-24-9-8-20)19(17)25-13-6-4-3-5-7-13/h3-7,12,14,20H,8-11H2,1-2H3
InChIKeyMGMZWKOKPUKLPO-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.42
Rot. Bonds8

About 6-(2-hydroxyethoxymethyl)-4-(2-methylpropanoyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione

6-(2-hydroxyethoxymethyl)-4-(2-methylpropanoyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione (PubChem CID 3008213) has the molecular formula C19H22O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is 6-(2-hydroxyethoxymethyl)-4-(2-methylpropanoyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6-(2-hydroxyethoxymethyl)-4-(2-methylpropanoyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
PubChem CID3008213
Molecular FormulaC19H22O5S
Molecular Weight362.45 g/mol
Exact Mass362.12
IUPAC Name6-(2-hydroxyethoxymethyl)-4-(2-methylpropanoyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESCC(C)C(=O)C1=C(Sc2ccccc2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C19H22O5S/c1-12(2)18(23)17-16(22)10-15(21)14(11-24-9-8-20)19(17)25-13-6-4-3-5-7-13/h3-7,12,14,20H,8-11H2,1-2H3
InChIKeyMGMZWKOKPUKLPO-UHFFFAOYSA-N
XLogP2.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 6-(2-hydroxyethoxymethyl)-4-(2-methylpropanoyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethoxymethyl)-4-(2-methylpropanoyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The IUPAC name of 6-(2-hydroxyethoxymethyl)-4-(2-methylpropanoyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione (CID 3008213) is 6-(2-hydroxyethoxymethyl)-4-(2-methylpropanoyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6-(2-hydroxyethoxymethyl)-4-(2-methylpropanoyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 6-(2-hydroxyethoxymethyl)-4-(2-methylpropanoyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione is CC(C)C(=O)C1=C(Sc2ccccc2)C(COCCO)C(=O)CC1=O.
What is the InChIKey of 6-(2-hydroxyethoxymethyl)-4-(2-methylpropanoyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The InChIKey is MGMZWKOKPUKLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5S/c1-12(2)18(23)17-16(22)10-15(21)14(11-24-9-8-20)19(17)25-13-6-4-3-5-7-13/h3-7,12,14,20H,8-11H2,1-2H3.
What are the key properties of 6-(2-hydroxyethoxymethyl)-4-(2-methylpropanoyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
6-(2-hydroxyethoxymethyl)-4-(2-methylpropanoyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione has a molecular weight of 362.45 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethoxymethyl)-4-(2-methylpropanoyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).