1-[4-[2-(2-methoxyphenoxy)ethylsulfanyl]phenyl]propan-1-one

C18H20O3S — CID 94779488

IUPAC1-[4-[2-(2-methoxyphenoxy)ethylsulfanyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(SCCOc2ccccc2OC)cc1
InChIInChI=1S/C18H20O3S/c1-3-16(19)14-8-10-15(11-9-14)22-13-12-21-18-7-5-4-6-17(18)20-2/h4-11H,3,12-13H2,1-2H3
InChIKeyGSCBUPGEGPDTJE-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.46
Rot. Bonds8

About 1-[4-[2-(2-methoxyphenoxy)ethylsulfanyl]phenyl]propan-1-one

1-[4-[2-(2-methoxyphenoxy)ethylsulfanyl]phenyl]propan-1-one (PubChem CID 94779488) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 1-[4-[2-(2-methoxyphenoxy)ethylsulfanyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2-methoxyphenoxy)ethylsulfanyl]phenyl]propan-1-one
PubChem CID94779488
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name1-[4-[2-(2-methoxyphenoxy)ethylsulfanyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(SCCOc2ccccc2OC)cc1
InChIInChI=1S/C18H20O3S/c1-3-16(19)14-8-10-15(11-9-14)22-13-12-21-18-7-5-4-6-17(18)20-2/h4-11H,3,12-13H2,1-2H3
InChIKeyGSCBUPGEGPDTJE-UHFFFAOYSA-N
XLogP4.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.46
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

4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid
CID 79227563
1-(4-fluorophenyl)-3-(2-methoxyphenoxy)propan-1-one
CID 43793632
1-[4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]phenyl]ethanone
CID 94780517
1-(4-phenacylsulfanylphenyl)propan-1-one
CID 82164519
1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-1-one
CID 82164528
1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one
CID 94779717
2-chloro-1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]ethanone
CID 94780649
4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 20992099
1-(4-ethylsulfanylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 106847880
2-(2-methoxyphenoxy)ethyl carbamate
CID 54433856
[2-(4-ethoxyphenyl)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 55317977
1-[2-[2-(2-methoxyphenyl)sulfanylethoxy]phenyl]ethanone
CID 61292258

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methoxyphenoxy)ethylsulfanyl]phenyl]propan-1-one?
The IUPAC name of 1-[4-[2-(2-methoxyphenoxy)ethylsulfanyl]phenyl]propan-1-one (CID 94779488) is 1-[4-[2-(2-methoxyphenoxy)ethylsulfanyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(2-methoxyphenoxy)ethylsulfanyl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[2-(2-methoxyphenoxy)ethylsulfanyl]phenyl]propan-1-one is CCC(=O)c1ccc(SCCOc2ccccc2OC)cc1.
What is the InChIKey of 1-[4-[2-(2-methoxyphenoxy)ethylsulfanyl]phenyl]propan-1-one?
The InChIKey is GSCBUPGEGPDTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-3-16(19)14-8-10-15(11-9-14)22-13-12-21-18-7-5-4-6-17(18)20-2/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 1-[4-[2-(2-methoxyphenoxy)ethylsulfanyl]phenyl]propan-1-one?
1-[4-[2-(2-methoxyphenoxy)ethylsulfanyl]phenyl]propan-1-one has a molecular weight of 316.42 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methoxyphenoxy)ethylsulfanyl]phenyl]propan-1-one is sourced from PubChem (CID 94779488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).