5-[2-(4-methoxyphenyl)sulfanylethyl]cyclohexane-1,3-dione

C15H18O3S — CID 123274062

IUPAC5-[2-(4-methoxyphenyl)sulfanylethyl]cyclohexane-1,3-dione
SMILESCOc1ccc(SCCC2CC(=O)CC(=O)C2)cc1
InChIInChI=1S/C15H18O3S/c1-18-14-2-4-15(5-3-14)19-7-6-11-8-12(16)10-13(17)9-11/h2-5,11H,6-10H2,1H3
InChIKeyZSMJDPGBISSCLO-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.12
Rot. Bonds5

About 5-[2-(4-methoxyphenyl)sulfanylethyl]cyclohexane-1,3-dione

5-[2-(4-methoxyphenyl)sulfanylethyl]cyclohexane-1,3-dione (PubChem CID 123274062) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is 5-[2-(4-methoxyphenyl)sulfanylethyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[2-(4-methoxyphenyl)sulfanylethyl]cyclohexane-1,3-dione
PubChem CID123274062
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name5-[2-(4-methoxyphenyl)sulfanylethyl]cyclohexane-1,3-dione
SMILESCOc1ccc(SCCC2CC(=O)CC(=O)C2)cc1
InChIInChI=1S/C15H18O3S/c1-18-14-2-4-15(5-3-14)19-7-6-11-8-12(16)10-13(17)9-11/h2-5,11H,6-10H2,1H3
InChIKeyZSMJDPGBISSCLO-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.12
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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Related Compounds

4-(4-methoxyphenyl)sulfanylbutan-2-one
CID 11789059
N-(2-hydroxypropyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 78828527
N'-hydroxy-3-(4-methoxyphenyl)sulfanylpropanimidamide
CID 43187755
N-[2-(4-methoxyphenyl)sulfanylethyl]cyclopropanamine
CID 61385788
N-benzhydryl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41486489
6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
3-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]propanamide
CID 34317979
methyl 1-amino-2-[2-(4-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate
CID 79588025
1-methoxy-4-(2-phenylethylsulfanyl)benzene
CID 15739781
1-[2-(4-methoxyphenyl)sulfanylethyl]adamantane
CID 142421276
3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)propanamide
CID 846817
(5S)-1-[2-(4-methoxyphenyl)sulfanylethyl]-5-methylazepan-2-one
CID 42628513

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxyphenyl)sulfanylethyl]cyclohexane-1,3-dione?
The IUPAC name of 5-[2-(4-methoxyphenyl)sulfanylethyl]cyclohexane-1,3-dione (CID 123274062) is 5-[2-(4-methoxyphenyl)sulfanylethyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5-[2-(4-methoxyphenyl)sulfanylethyl]cyclohexane-1,3-dione?
The canonical SMILES for 5-[2-(4-methoxyphenyl)sulfanylethyl]cyclohexane-1,3-dione is COc1ccc(SCCC2CC(=O)CC(=O)C2)cc1.
What is the InChIKey of 5-[2-(4-methoxyphenyl)sulfanylethyl]cyclohexane-1,3-dione?
The InChIKey is ZSMJDPGBISSCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c1-18-14-2-4-15(5-3-14)19-7-6-11-8-12(16)10-13(17)9-11/h2-5,11H,6-10H2,1H3.
What are the key properties of 5-[2-(4-methoxyphenyl)sulfanylethyl]cyclohexane-1,3-dione?
5-[2-(4-methoxyphenyl)sulfanylethyl]cyclohexane-1,3-dione has a molecular weight of 278.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methoxyphenyl)sulfanylethyl]cyclohexane-1,3-dione is sourced from PubChem (CID 123274062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).