5-(3,5-dimethylphenyl)sulfanyl-4-ethyl-6-(phenylmethoxymethyl)cyclohex-4-ene-1,3-dione

C24H26O3S — CID 3008288

IUPAC5-(3,5-dimethylphenyl)sulfanyl-4-ethyl-6-(phenylmethoxymethyl)cyclohex-4-ene-1,3-dione
SMILESCCC1=C(Sc2cc(C)cc(C)c2)C(COCc2ccccc2)C(=O)CC1=O
InChIInChI=1S/C24H26O3S/c1-4-20-22(25)13-23(26)21(15-27-14-18-8-6-5-7-9-18)24(20)28-19-11-16(2)10-17(3)12-19/h5-12,21H,4,13-15H2,1-3H3
InChIKeyCRBIAVCPTUVYPZ-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.43
Rot. Bonds7

About 5-(3,5-dimethylphenyl)sulfanyl-4-ethyl-6-(phenylmethoxymethyl)cyclohex-4-ene-1,3-dione

5-(3,5-dimethylphenyl)sulfanyl-4-ethyl-6-(phenylmethoxymethyl)cyclohex-4-ene-1,3-dione (PubChem CID 3008288) has the molecular formula C24H26O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is 5-(3,5-dimethylphenyl)sulfanyl-4-ethyl-6-(phenylmethoxymethyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-(3,5-dimethylphenyl)sulfanyl-4-ethyl-6-(phenylmethoxymethyl)cyclohex-4-ene-1,3-dione
PubChem CID3008288
Molecular FormulaC24H26O3S
Molecular Weight394.54 g/mol
Exact Mass394.16
IUPAC Name5-(3,5-dimethylphenyl)sulfanyl-4-ethyl-6-(phenylmethoxymethyl)cyclohex-4-ene-1,3-dione
SMILESCCC1=C(Sc2cc(C)cc(C)c2)C(COCc2ccccc2)C(=O)CC1=O
InChIInChI=1S/C24H26O3S/c1-4-20-22(25)13-23(26)21(15-27-14-18-8-6-5-7-9-18)24(20)28-19-11-16(2)10-17(3)12-19/h5-12,21H,4,13-15H2,1-3H3
InChIKeyCRBIAVCPTUVYPZ-UHFFFAOYSA-N
XLogP5.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenyl)sulfanyl-4-ethyl-6-(phenylmethoxymethyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 5-(3,5-dimethylphenyl)sulfanyl-4-ethyl-6-(phenylmethoxymethyl)cyclohex-4-ene-1,3-dione (CID 3008288) is 5-(3,5-dimethylphenyl)sulfanyl-4-ethyl-6-(phenylmethoxymethyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-(3,5-dimethylphenyl)sulfanyl-4-ethyl-6-(phenylmethoxymethyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-(3,5-dimethylphenyl)sulfanyl-4-ethyl-6-(phenylmethoxymethyl)cyclohex-4-ene-1,3-dione is CCC1=C(Sc2cc(C)cc(C)c2)C(COCc2ccccc2)C(=O)CC1=O.
What is the InChIKey of 5-(3,5-dimethylphenyl)sulfanyl-4-ethyl-6-(phenylmethoxymethyl)cyclohex-4-ene-1,3-dione?
The InChIKey is CRBIAVCPTUVYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3S/c1-4-20-22(25)13-23(26)21(15-27-14-18-8-6-5-7-9-18)24(20)28-19-11-16(2)10-17(3)12-19/h5-12,21H,4,13-15H2,1-3H3.
What are the key properties of 5-(3,5-dimethylphenyl)sulfanyl-4-ethyl-6-(phenylmethoxymethyl)cyclohex-4-ene-1,3-dione?
5-(3,5-dimethylphenyl)sulfanyl-4-ethyl-6-(phenylmethoxymethyl)cyclohex-4-ene-1,3-dione has a molecular weight of 394.54 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenyl)sulfanyl-4-ethyl-6-(phenylmethoxymethyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).