2-(3-methoxypropylsulfanyl)-1-(4-methylphenyl)ethanone

C13H18O2S — CID 63857930

IUPAC2-(3-methoxypropylsulfanyl)-1-(4-methylphenyl)ethanone
SMILESCOCCCSCC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O2S/c1-11-4-6-12(7-5-11)13(14)10-16-9-3-8-15-2/h4-7H,3,8-10H2,1-2H3
InChIKeyFXVHMHYGXQYASO-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.95
Rot. Bonds7

About 2-(3-methoxypropylsulfanyl)-1-(4-methylphenyl)ethanone

2-(3-methoxypropylsulfanyl)-1-(4-methylphenyl)ethanone (PubChem CID 63857930) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfanyl)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-methoxypropylsulfanyl)-1-(4-methylphenyl)ethanone
PubChem CID63857930
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-(3-methoxypropylsulfanyl)-1-(4-methylphenyl)ethanone
SMILESCOCCCSCC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O2S/c1-11-4-6-12(7-5-11)13(14)10-16-9-3-8-15-2/h4-7H,3,8-10H2,1-2H3
InChIKeyFXVHMHYGXQYASO-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfanyl)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(3-methoxypropylsulfanyl)-1-(4-methylphenyl)ethanone (CID 63857930) is 2-(3-methoxypropylsulfanyl)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(3-methoxypropylsulfanyl)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(3-methoxypropylsulfanyl)-1-(4-methylphenyl)ethanone is COCCCSCC(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(3-methoxypropylsulfanyl)-1-(4-methylphenyl)ethanone?
The InChIKey is FXVHMHYGXQYASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-11-4-6-12(7-5-11)13(14)10-16-9-3-8-15-2/h4-7H,3,8-10H2,1-2H3.
What are the key properties of 2-(3-methoxypropylsulfanyl)-1-(4-methylphenyl)ethanone?
2-(3-methoxypropylsulfanyl)-1-(4-methylphenyl)ethanone has a molecular weight of 238.35 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfanyl)-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 63857930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).