2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one

C13H18OS — CID 82165003

IUPAC2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one
SMILESCCC(CC)C(=O)c1ccc(SC)cc1
InChIInChI=1S/C13H18OS/c1-4-10(5-2)13(14)11-6-8-12(15-3)9-7-11/h6-10H,4-5H2,1-3H3
InChIKeyWZTYCTRJABVFNI-UHFFFAOYSA-N
MW222.35 g/mol
LogP4.03
Rot. Bonds5

About 2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one

2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one (PubChem CID 82165003) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one
PubChem CID82165003
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one
SMILESCCC(CC)C(=O)c1ccc(SC)cc1
InChIInChI=1S/C13H18OS/c1-4-10(5-2)13(14)11-6-8-12(15-3)9-7-11/h6-10H,4-5H2,1-3H3
InChIKeyWZTYCTRJABVFNI-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-1-(4-methylsulfanylphenyl)butan-1-one
CID 54032357
2-ethyl-1-(4-iodophenyl)butan-1-one
CID 43160317
butan-2-yl 4-methylsulfanylbenzoate
CID 91724987
2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 43387436
2-[4-(2-ethylbutanoyl)phenyl]acetamide
CID 134539178
[(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium
CID 6940475
N-[4-(2-ethylbutanoyl)phenyl]ethanesulfonamide
CID 43161166
1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one
CID 115785666
3-methyl-2-(4-methylsulfanylbenzoyl)butanenitrile
CID 79214595
2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone
CID 11336208
N,N-diethyl-4-methylsulfanylbenzamide;ethane
CID 145226293
2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 115186573

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one?
The IUPAC name of 2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one (CID 82165003) is 2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one.
What is the SMILES notation for 2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one?
The canonical SMILES for 2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one is CCC(CC)C(=O)c1ccc(SC)cc1.
What is the InChIKey of 2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one?
The InChIKey is WZTYCTRJABVFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-4-10(5-2)13(14)11-6-8-12(15-3)9-7-11/h6-10H,4-5H2,1-3H3.
What are the key properties of 2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one?
2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one has a molecular weight of 222.35 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one is sourced from PubChem (CID 82165003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).