1-(4-ethylsulfanylphenyl)butan-1-one

C12H16OS — CID 82052811

IUPAC1-(4-ethylsulfanylphenyl)butan-1-one
SMILESCCCC(=O)c1ccc(SCC)cc1
InChIInChI=1S/C12H16OS/c1-3-5-12(13)10-6-8-11(9-7-10)14-4-2/h6-9H,3-5H2,1-2H3
InChIKeyGHPIOUBXDKPSRT-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.78
Rot. Bonds5

About 1-(4-ethylsulfanylphenyl)butan-1-one

1-(4-ethylsulfanylphenyl)butan-1-one (PubChem CID 82052811) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 1-(4-ethylsulfanylphenyl)butan-1-one.

Molecular Properties

Compound Name1-(4-ethylsulfanylphenyl)butan-1-one
PubChem CID82052811
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name1-(4-ethylsulfanylphenyl)butan-1-one
SMILESCCCC(=O)c1ccc(SCC)cc1
InChIInChI=1S/C12H16OS/c1-3-5-12(13)10-6-8-11(9-7-10)14-4-2/h6-9H,3-5H2,1-2H3
InChIKeyGHPIOUBXDKPSRT-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-ethylsulfanylphenyl)nonan-1-one
CID 106847827
1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one
CID 82164674
1-(4-nonylsulfanylphenyl)butan-1-one
CID 98903878
2-bromo-1-(4-ethylsulfanylphenyl)ethanone
CID 12862101
1-(4-ethylsulfanylphenyl)-3-propan-2-ylsulfanylpropan-1-one
CID 82052815
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one
CID 82164633
1-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]phenyl]butan-1-one
CID 94779627
(E)-4-(4-ethylsulfanylphenyl)hept-3-enoic acid
CID 83958405
2-(3,5-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone
CID 106848111
1-(6-butanoylnaphthalen-2-yl)butan-1-one
CID 170450514
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
2-cyclopentyl-1-(4-ethylsulfanylphenyl)ethanone
CID 106848056

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfanylphenyl)butan-1-one?
The IUPAC name of 1-(4-ethylsulfanylphenyl)butan-1-one (CID 82052811) is 1-(4-ethylsulfanylphenyl)butan-1-one.
What is the SMILES notation for 1-(4-ethylsulfanylphenyl)butan-1-one?
The canonical SMILES for 1-(4-ethylsulfanylphenyl)butan-1-one is CCCC(=O)c1ccc(SCC)cc1.
What is the InChIKey of 1-(4-ethylsulfanylphenyl)butan-1-one?
The InChIKey is GHPIOUBXDKPSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-3-5-12(13)10-6-8-11(9-7-10)14-4-2/h6-9H,3-5H2,1-2H3.
What are the key properties of 1-(4-ethylsulfanylphenyl)butan-1-one?
1-(4-ethylsulfanylphenyl)butan-1-one has a molecular weight of 208.33 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfanylphenyl)butan-1-one is sourced from PubChem (CID 82052811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).