1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one

C13H16O2S — CID 82164674

IUPAC1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(SCC(C)=O)cc1
InChIInChI=1S/C13H16O2S/c1-3-4-13(15)11-5-7-12(8-6-11)16-9-10(2)14/h5-8H,3-4,9H2,1-2H3
InChIKeyNBOXTYUVWFKMFI-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.35
Rot. Bonds6

About 1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one

1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one (PubChem CID 82164674) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one
PubChem CID82164674
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(SCC(C)=O)cc1
InChIInChI=1S/C13H16O2S/c1-3-4-13(15)11-5-7-12(8-6-11)16-9-10(2)14/h5-8H,3-4,9H2,1-2H3
InChIKeyNBOXTYUVWFKMFI-UHFFFAOYSA-N
XLogP3.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one
CID 82164633
1-(4-nonylsulfanylphenyl)butan-1-one
CID 98903878
1-(4-ethylsulfanylphenyl)nonan-1-one
CID 106847827
1-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]phenyl]butan-1-one
CID 94779627
4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid
CID 94780296
propan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate
CID 82164765
1-(6-butanoylnaphthalen-2-yl)butan-1-one
CID 170450514
1-(4-phenacylsulfanylphenyl)propan-1-one
CID 82164519
1-[4-(4-isocyanophenyl)sulfanylphenyl]butan-1-one
CID 152847434
1-phenylbutan-1-one
CID 10315
N-[4-[2-(4-chlorophenyl)sulfanylacetyl]phenyl]butanamide
CID 7434036

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one?
The IUPAC name of 1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one (CID 82164674) is 1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one.
What is the SMILES notation for 1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one?
The canonical SMILES for 1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one is CCCC(=O)c1ccc(SCC(C)=O)cc1.
What is the InChIKey of 1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one?
The InChIKey is NBOXTYUVWFKMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-3-4-13(15)11-5-7-12(8-6-11)16-9-10(2)14/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one?
1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one has a molecular weight of 236.34 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one is sourced from PubChem (CID 82164674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).