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

C20H26O4S — CID 3008226

IUPAC5-(3-tert-butylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
SMILESCC1=C(Sc2cccc(C(C)(C)C)c2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C20H26O4S/c1-13-17(22)11-18(23)16(12-24-9-8-21)19(13)25-15-7-5-6-14(10-15)20(2,3)4/h5-7,10,16,21H,8-9,11-12H2,1-4H3
InChIKeyYTUPUSZCEBJUDM-UHFFFAOYSA-N
MW362.49 g/mol
LogP3.52
Rot. Bonds6

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

5-(3-tert-butylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione (PubChem CID 3008226) has the molecular formula C20H26O4S and a molecular weight of 362.49 g/mol. Its IUPAC name is 5-(3-tert-butylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-(3-tert-butylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
PubChem CID3008226
Molecular FormulaC20H26O4S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Name5-(3-tert-butylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
SMILESCC1=C(Sc2cccc(C(C)(C)C)c2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C20H26O4S/c1-13-17(22)11-18(23)16(12-24-9-8-21)19(13)25-15-7-5-6-14(10-15)20(2,3)4/h5-7,10,16,21H,8-9,11-12H2,1-4H3
InChIKeyYTUPUSZCEBJUDM-UHFFFAOYSA-N
XLogP3.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.52
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 5-(3-tert-butylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
The IUPAC name of 5-(3-tert-butylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione (CID 3008226) is 5-(3-tert-butylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-(3-tert-butylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-(3-tert-butylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione is CC1=C(Sc2cccc(C(C)(C)C)c2)C(COCCO)C(=O)CC1=O.
What is the InChIKey of 5-(3-tert-butylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
The InChIKey is YTUPUSZCEBJUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4S/c1-13-17(22)11-18(23)16(12-24-9-8-21)19(13)25-15-7-5-6-14(10-15)20(2,3)4/h5-7,10,16,21H,8-9,11-12H2,1-4H3.
What are the key properties of 5-(3-tert-butylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
5-(3-tert-butylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione has a molecular weight of 362.49 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).