1-[4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]phenyl]ethanone

C18H20O3S — CID 94780517

IUPAC1-[4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]phenyl]ethanone
SMILESCOc1cc(C)ccc1OCCSc1ccc(C(C)=O)cc1
InChIInChI=1S/C18H20O3S/c1-13-4-9-17(18(12-13)20-3)21-10-11-22-16-7-5-15(6-8-16)14(2)19/h4-9,12H,10-11H2,1-3H3
InChIKeyJEMGYMPAPJSZEW-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.38
Rot. Bonds7

About 1-[4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]phenyl]ethanone

1-[4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]phenyl]ethanone (PubChem CID 94780517) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 1-[4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]phenyl]ethanone
PubChem CID94780517
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name1-[4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]phenyl]ethanone
SMILESCOc1cc(C)ccc1OCCSc1ccc(C(C)=O)cc1
InChIInChI=1S/C18H20O3S/c1-13-4-9-17(18(12-13)20-3)21-10-11-22-16-7-5-15(6-8-16)14(2)19/h4-9,12H,10-11H2,1-3H3
InChIKeyJEMGYMPAPJSZEW-UHFFFAOYSA-N
XLogP4.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]ethanone
CID 78767186
6-(2-methoxy-4-methylphenoxy)hexan-2-one
CID 43793668
4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid
CID 79227563
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
1-[4-[2-(2-methoxyphenoxy)ethylsulfanyl]phenyl]propan-1-one
CID 94779488
1-[2-[4-(2-methoxy-4-methylphenoxy)butoxy]phenyl]ethanone
CID 2899242
3-[3-methoxy-4-[4-(4-methylphenyl)sulfanylbutoxy]phenyl]prop-2-enoic acid
CID 3710207
3-methoxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-prop-2-enoxybenzamide
CID 46474946
carbon dioxide;methyl 4-[3-(2-methoxy-4-methylphenoxy)propoxy]-3-methylbenzoate
CID 123232367
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
1-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]ethanone
CID 60661065
1-[4-[2-(2,4-dichlorophenoxy)ethoxy]-3-methoxyphenyl]ethanone
CID 112788064

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]phenyl]ethanone (CID 94780517) is 1-[4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]phenyl]ethanone is COc1cc(C)ccc1OCCSc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]phenyl]ethanone?
The InChIKey is JEMGYMPAPJSZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-13-4-9-17(18(12-13)20-3)21-10-11-22-16-7-5-15(6-8-16)14(2)19/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 1-[4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]phenyl]ethanone?
1-[4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]phenyl]ethanone has a molecular weight of 316.42 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]phenyl]ethanone is sourced from PubChem (CID 94780517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).