5-(3-fluorophenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione

C16H17FO4S — CID 3008281

IUPAC5-(3-fluorophenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
SMILESCC1=C(Sc2cccc(F)c2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C16H17FO4S/c1-10-14(19)8-15(20)13(9-21-6-5-18)16(10)22-12-4-2-3-11(17)7-12/h2-4,7,13,18H,5-6,8-9H2,1H3
InChIKeyXVJCHADAZCISRJ-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.36
Rot. Bonds6

About 5-(3-fluorophenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione

5-(3-fluorophenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione (PubChem CID 3008281) has the molecular formula C16H17FO4S and a molecular weight of 324.37 g/mol. Its IUPAC name is 5-(3-fluorophenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-(3-fluorophenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
PubChem CID3008281
Molecular FormulaC16H17FO4S
Molecular Weight324.37 g/mol
Exact Mass324.08
IUPAC Name5-(3-fluorophenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
SMILESCC1=C(Sc2cccc(F)c2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C16H17FO4S/c1-10-14(19)8-15(20)13(9-21-6-5-18)16(10)22-12-4-2-3-11(17)7-12/h2-4,7,13,18H,5-6,8-9H2,1H3
InChIKeyXVJCHADAZCISRJ-UHFFFAOYSA-N
XLogP2.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3-fluorophenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-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 5-(3-fluorophenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
The IUPAC name of 5-(3-fluorophenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione (CID 3008281) is 5-(3-fluorophenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-(3-fluorophenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-(3-fluorophenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione is CC1=C(Sc2cccc(F)c2)C(COCCO)C(=O)CC1=O.
What is the InChIKey of 5-(3-fluorophenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
The InChIKey is XVJCHADAZCISRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO4S/c1-10-14(19)8-15(20)13(9-21-6-5-18)16(10)22-12-4-2-3-11(17)7-12/h2-4,7,13,18H,5-6,8-9H2,1H3.
What are the key properties of 5-(3-fluorophenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
5-(3-fluorophenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione has a molecular weight of 324.37 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).