6-(2-hydroxyethoxymethyl)-4-methyl-5-(3-methylphenyl)sulfanylcyclohex-4-ene-1,3-dione

C17H20O4S — CID 3008224

IUPAC6-(2-hydroxyethoxymethyl)-4-methyl-5-(3-methylphenyl)sulfanylcyclohex-4-ene-1,3-dione
SMILESCC1=C(Sc2cccc(C)c2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C17H20O4S/c1-11-4-3-5-13(8-11)22-17-12(2)15(19)9-16(20)14(17)10-21-7-6-18/h3-5,8,14,18H,6-7,9-10H2,1-2H3
InChIKeyWQQKFDQPPHLIPX-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.53
Rot. Bonds6

About 6-(2-hydroxyethoxymethyl)-4-methyl-5-(3-methylphenyl)sulfanylcyclohex-4-ene-1,3-dione

6-(2-hydroxyethoxymethyl)-4-methyl-5-(3-methylphenyl)sulfanylcyclohex-4-ene-1,3-dione (PubChem CID 3008224) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is 6-(2-hydroxyethoxymethyl)-4-methyl-5-(3-methylphenyl)sulfanylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6-(2-hydroxyethoxymethyl)-4-methyl-5-(3-methylphenyl)sulfanylcyclohex-4-ene-1,3-dione
PubChem CID3008224
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name6-(2-hydroxyethoxymethyl)-4-methyl-5-(3-methylphenyl)sulfanylcyclohex-4-ene-1,3-dione
SMILESCC1=C(Sc2cccc(C)c2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C17H20O4S/c1-11-4-3-5-13(8-11)22-17-12(2)15(19)9-16(20)14(17)10-21-7-6-18/h3-5,8,14,18H,6-7,9-10H2,1-2H3
InChIKeyWQQKFDQPPHLIPX-UHFFFAOYSA-N
XLogP2.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethoxymethyl)-4-methyl-5-(3-methylphenyl)sulfanylcyclohex-4-ene-1,3-dione?
The IUPAC name of 6-(2-hydroxyethoxymethyl)-4-methyl-5-(3-methylphenyl)sulfanylcyclohex-4-ene-1,3-dione (CID 3008224) is 6-(2-hydroxyethoxymethyl)-4-methyl-5-(3-methylphenyl)sulfanylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6-(2-hydroxyethoxymethyl)-4-methyl-5-(3-methylphenyl)sulfanylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 6-(2-hydroxyethoxymethyl)-4-methyl-5-(3-methylphenyl)sulfanylcyclohex-4-ene-1,3-dione is CC1=C(Sc2cccc(C)c2)C(COCCO)C(=O)CC1=O.
What is the InChIKey of 6-(2-hydroxyethoxymethyl)-4-methyl-5-(3-methylphenyl)sulfanylcyclohex-4-ene-1,3-dione?
The InChIKey is WQQKFDQPPHLIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-11-4-3-5-13(8-11)22-17-12(2)15(19)9-16(20)14(17)10-21-7-6-18/h3-5,8,14,18H,6-7,9-10H2,1-2H3.
What are the key properties of 6-(2-hydroxyethoxymethyl)-4-methyl-5-(3-methylphenyl)sulfanylcyclohex-4-ene-1,3-dione?
6-(2-hydroxyethoxymethyl)-4-methyl-5-(3-methylphenyl)sulfanylcyclohex-4-ene-1,3-dione has a molecular weight of 320.41 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethoxymethyl)-4-methyl-5-(3-methylphenyl)sulfanylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).