1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone

C12H16O2S — CID 115881899

IUPAC1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone
SMILESCCSCCOc1cccc(C(C)=O)c1
InChIInChI=1S/C12H16O2S/c1-3-15-8-7-14-12-6-4-5-11(9-12)10(2)13/h4-6,9H,3,7-8H2,1-2H3
InChIKeyCJYKNQYCBJLDHX-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.02
Rot. Bonds6

About 1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone

1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone (PubChem CID 115881899) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone
PubChem CID115881899
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone
SMILESCCSCCOc1cccc(C(C)=O)c1
InChIInChI=1S/C12H16O2S/c1-3-15-8-7-14-12-6-4-5-11(9-12)10(2)13/h4-6,9H,3,7-8H2,1-2H3
InChIKeyCJYKNQYCBJLDHX-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-ethylsulfanylethoxy)phenyl]ethanone
CID 75372281
1-(3-henicosoxyphenyl)ethanone
CID 23127401
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
1-[3-(3-aminopropoxy)phenyl]ethanone
CID 82146512
1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152
2-(3-acetylphenoxy)ethyl-diethylazanium
CID 7273681
1-[3-(2-methylsulfonylethoxy)phenyl]ethanone
CID 60917043
1-[3-(chloromethoxy)phenyl]ethanone
CID 79531382
3-(2-acetylsulfanylethoxy)benzoic acid
CID 86044923
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
1-[3-(3,3-difluorobutoxy)phenyl]ethanone
CID 84691840
1-[4-[2-(3-ethoxyphenoxy)ethylsulfanyl]phenyl]ethanone
CID 94780515

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone?
The IUPAC name of 1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone (CID 115881899) is 1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone is CCSCCOc1cccc(C(C)=O)c1.
What is the InChIKey of 1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone?
The InChIKey is CJYKNQYCBJLDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-3-15-8-7-14-12-6-4-5-11(9-12)10(2)13/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone?
1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone has a molecular weight of 224.32 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone is sourced from PubChem (CID 115881899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).