4-(4-ethylsulfanylphenyl)butan-2-one

C12H16OS — CID 96657765

IUPAC4-(4-ethylsulfanylphenyl)butan-2-one
SMILESCCSc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C12H16OS/c1-3-14-12-8-6-11(7-9-12)5-4-10(2)13/h6-9H,3-5H2,1-2H3
InChIKeyGUTBNXCAXVXUFZ-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.32
Rot. Bonds5

About 4-(4-ethylsulfanylphenyl)butan-2-one

4-(4-ethylsulfanylphenyl)butan-2-one (PubChem CID 96657765) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 4-(4-ethylsulfanylphenyl)butan-2-one.

Molecular Properties

Compound Name4-(4-ethylsulfanylphenyl)butan-2-one
PubChem CID96657765
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name4-(4-ethylsulfanylphenyl)butan-2-one
SMILESCCSc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C12H16OS/c1-3-14-12-8-6-11(7-9-12)5-4-10(2)13/h6-9H,3-5H2,1-2H3
InChIKeyGUTBNXCAXVXUFZ-UHFFFAOYSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-ethylsulfanylphenyl)ethyl]acetamide
CID 110790662
N-[2-(4-ethylsulfanylphenyl)ethyl]-N-methylacetamide
CID 115191334
N-[2-(4-ethylsulfanylphenyl)ethyl]-2-oxopropanamide
CID 115175935
3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid
CID 115005515
ethane;4-(4-methylphenyl)butan-2-one
CID 142847870
4-(4-hexylphenyl)butan-2-one
CID 67820742
methyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate
CID 115232521
1-[2-(4-ethylsulfanylphenyl)ethyl]-1-methylurea
CID 115168679
1-amino-3-[2-(4-ethylsulfanylphenyl)ethyl]urea
CID 115192940
4-(4-bromophenyl)butan-2-one;ethane
CID 142922881
4-(4-ethylsulfanylphenyl)-2-methylbutan-2-ol
CID 96659553
2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]acetic acid
CID 115005512

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfanylphenyl)butan-2-one?
The IUPAC name of 4-(4-ethylsulfanylphenyl)butan-2-one (CID 96657765) is 4-(4-ethylsulfanylphenyl)butan-2-one.
What is the SMILES notation for 4-(4-ethylsulfanylphenyl)butan-2-one?
The canonical SMILES for 4-(4-ethylsulfanylphenyl)butan-2-one is CCSc1ccc(CCC(C)=O)cc1.
What is the InChIKey of 4-(4-ethylsulfanylphenyl)butan-2-one?
The InChIKey is GUTBNXCAXVXUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-3-14-12-8-6-11(7-9-12)5-4-10(2)13/h6-9H,3-5H2,1-2H3.
What are the key properties of 4-(4-ethylsulfanylphenyl)butan-2-one?
4-(4-ethylsulfanylphenyl)butan-2-one has a molecular weight of 208.33 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfanylphenyl)butan-2-one is sourced from PubChem (CID 96657765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).