5-(4-methylsulfanylphenoxy)pentan-2-one

C12H16O2S — CID 63648202

IUPAC5-(4-methylsulfanylphenoxy)pentan-2-one
SMILESCSc1ccc(OCCCC(C)=O)cc1
InChIInChI=1S/C12H16O2S/c1-10(13)4-3-9-14-11-5-7-12(15-2)8-6-11/h5-8H,3-4,9H2,1-2H3
InChIKeyMYUWPELYJYCGNB-UHFFFAOYSA-N
MW224.33 g/mol
LogP3.16
Rot. Bonds6

About 5-(4-methylsulfanylphenoxy)pentan-2-one

5-(4-methylsulfanylphenoxy)pentan-2-one (PubChem CID 63648202) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 5-(4-methylsulfanylphenoxy)pentan-2-one.

Molecular Properties

Compound Name5-(4-methylsulfanylphenoxy)pentan-2-one
PubChem CID63648202
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name5-(4-methylsulfanylphenoxy)pentan-2-one
SMILESCSc1ccc(OCCCC(C)=O)cc1
InChIInChI=1S/C12H16O2S/c1-10(13)4-3-9-14-11-5-7-12(15-2)8-6-11/h5-8H,3-4,9H2,1-2H3
InChIKeyMYUWPELYJYCGNB-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.16
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-methylsulfanyl-4-[2-(4-methylsulfanylphenoxy)ethoxy]benzene
CID 70368066
6-(4-fluorophenoxy)hexan-2-one
CID 43793627
4-(4-acetylphenoxy)-N-(4-methylsulfanylphenyl)butanamide
CID 27364869
6-(4-methylsulfanylphenoxy)hexan-1-ol
CID 103867882
methyl 4-(4-oxopentoxy)benzoate
CID 67943009
5-[4-(trifluoromethoxy)phenoxy]pentan-2-one
CID 113497431
2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid
CID 65260022
1-(6-bromohexoxy)-4-methylsulfanylbenzene
CID 18921861
5-(4-methylsulfanylphenoxy)pentan-1-amine
CID 63649657
3-(4-methylsulfanylphenoxy)propanal
CID 63648707
5-(4-acetyl-3-fluorophenoxy)pentan-2-one
CID 107717486
4-(4-oxopentoxy)-N-[4-[[4-(4-oxopentoxy)benzoyl]amino]phenyl]benzamide
CID 23520545

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylphenoxy)pentan-2-one?
The IUPAC name of 5-(4-methylsulfanylphenoxy)pentan-2-one (CID 63648202) is 5-(4-methylsulfanylphenoxy)pentan-2-one.
What is the SMILES notation for 5-(4-methylsulfanylphenoxy)pentan-2-one?
The canonical SMILES for 5-(4-methylsulfanylphenoxy)pentan-2-one is CSc1ccc(OCCCC(C)=O)cc1.
What is the InChIKey of 5-(4-methylsulfanylphenoxy)pentan-2-one?
The InChIKey is MYUWPELYJYCGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-10(13)4-3-9-14-11-5-7-12(15-2)8-6-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 5-(4-methylsulfanylphenoxy)pentan-2-one?
5-(4-methylsulfanylphenoxy)pentan-2-one has a molecular weight of 224.33 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylphenoxy)pentan-2-one is sourced from PubChem (CID 63648202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).