6-(2-hydroxyethoxymethyl)-4,5-bis(phenylsulfanyl)cyclohex-4-ene-1,3-dione

C21H20O4S2 — CID 3008212

IUPAC6-(2-hydroxyethoxymethyl)-4,5-bis(phenylsulfanyl)cyclohex-4-ene-1,3-dione
SMILESO=C1CC(=O)C(COCCO)C(Sc2ccccc2)=C1Sc1ccccc1
InChIInChI=1S/C21H20O4S2/c22-11-12-25-14-17-18(23)13-19(24)21(27-16-9-5-2-6-10-16)20(17)26-15-7-3-1-4-8-15/h1-10,17,22H,11-14H2
InChIKeySQQRIGDTWNTDLR-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.95
Rot. Bonds8

About 6-(2-hydroxyethoxymethyl)-4,5-bis(phenylsulfanyl)cyclohex-4-ene-1,3-dione

6-(2-hydroxyethoxymethyl)-4,5-bis(phenylsulfanyl)cyclohex-4-ene-1,3-dione (PubChem CID 3008212) has the molecular formula C21H20O4S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 6-(2-hydroxyethoxymethyl)-4,5-bis(phenylsulfanyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6-(2-hydroxyethoxymethyl)-4,5-bis(phenylsulfanyl)cyclohex-4-ene-1,3-dione
PubChem CID3008212
Molecular FormulaC21H20O4S2
Molecular Weight400.52 g/mol
Exact Mass400.08
IUPAC Name6-(2-hydroxyethoxymethyl)-4,5-bis(phenylsulfanyl)cyclohex-4-ene-1,3-dione
SMILESO=C1CC(=O)C(COCCO)C(Sc2ccccc2)=C1Sc1ccccc1
InChIInChI=1S/C21H20O4S2/c22-11-12-25-14-17-18(23)13-19(24)21(27-16-9-5-2-6-10-16)20(17)26-15-7-3-1-4-8-15/h1-10,17,22H,11-14H2
InChIKeySQQRIGDTWNTDLR-UHFFFAOYSA-N
XLogP3.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.95
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'}

Analyze 6-(2-hydroxyethoxymethyl)-4,5-bis(phenylsulfanyl)cyclohex-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)-4,5-bis(phenylsulfanyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 6-(2-hydroxyethoxymethyl)-4,5-bis(phenylsulfanyl)cyclohex-4-ene-1,3-dione (CID 3008212) is 6-(2-hydroxyethoxymethyl)-4,5-bis(phenylsulfanyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6-(2-hydroxyethoxymethyl)-4,5-bis(phenylsulfanyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 6-(2-hydroxyethoxymethyl)-4,5-bis(phenylsulfanyl)cyclohex-4-ene-1,3-dione is O=C1CC(=O)C(COCCO)C(Sc2ccccc2)=C1Sc1ccccc1.
What is the InChIKey of 6-(2-hydroxyethoxymethyl)-4,5-bis(phenylsulfanyl)cyclohex-4-ene-1,3-dione?
The InChIKey is SQQRIGDTWNTDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4S2/c22-11-12-25-14-17-18(23)13-19(24)21(27-16-9-5-2-6-10-16)20(17)26-15-7-3-1-4-8-15/h1-10,17,22H,11-14H2.
What are the key properties of 6-(2-hydroxyethoxymethyl)-4,5-bis(phenylsulfanyl)cyclohex-4-ene-1,3-dione?
6-(2-hydroxyethoxymethyl)-4,5-bis(phenylsulfanyl)cyclohex-4-ene-1,3-dione has a molecular weight of 400.52 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethoxymethyl)-4,5-bis(phenylsulfanyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).