2-butylsulfanyl-1-(4-ethylphenyl)propan-1-one

C15H22OS — CID 43801389

IUPAC2-butylsulfanyl-1-(4-ethylphenyl)propan-1-one
SMILESCCCCSC(C)C(=O)c1ccc(CC)cc1
InChIInChI=1S/C15H22OS/c1-4-6-11-17-12(3)15(16)14-9-7-13(5-2)8-10-14/h7-10,12H,4-6,11H2,1-3H3
InChIKeyIUMKHMYYDNXKGM-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.35
Rot. Bonds7

About 2-butylsulfanyl-1-(4-ethylphenyl)propan-1-one

2-butylsulfanyl-1-(4-ethylphenyl)propan-1-one (PubChem CID 43801389) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 2-butylsulfanyl-1-(4-ethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-butylsulfanyl-1-(4-ethylphenyl)propan-1-one
PubChem CID43801389
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name2-butylsulfanyl-1-(4-ethylphenyl)propan-1-one
SMILESCCCCSC(C)C(=O)c1ccc(CC)cc1
InChIInChI=1S/C15H22OS/c1-4-6-11-17-12(3)15(16)14-9-7-13(5-2)8-10-14/h7-10,12H,4-6,11H2,1-3H3
InChIKeyIUMKHMYYDNXKGM-UHFFFAOYSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate
CID 43218547
2-benzylsulfanyl-1-(4-ethylphenyl)propan-1-one
CID 43218535
1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one
CID 43412165
(2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 8934282
4-butyl-3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 42988609
2-ethoxy-1-(4-ethylphenyl)propan-1-one
CID 43799619
1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one
CID 62784024
1-(4-ethylphenyl)-2-ethylsulfinylpropan-1-one
CID 64639873
1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 46826351
1-(4-ethylphenyl)-2,2-dipropoxyethanone
CID 14761625
1-(4-ethylphenyl)-2-phenylpropan-1-one
CID 14686087
2-methyl-1-(4-octadecylphenyl)propan-1-one
CID 14770317

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1-(4-ethylphenyl)propan-1-one?
The IUPAC name of 2-butylsulfanyl-1-(4-ethylphenyl)propan-1-one (CID 43801389) is 2-butylsulfanyl-1-(4-ethylphenyl)propan-1-one.
What is the SMILES notation for 2-butylsulfanyl-1-(4-ethylphenyl)propan-1-one?
The canonical SMILES for 2-butylsulfanyl-1-(4-ethylphenyl)propan-1-one is CCCCSC(C)C(=O)c1ccc(CC)cc1.
What is the InChIKey of 2-butylsulfanyl-1-(4-ethylphenyl)propan-1-one?
The InChIKey is IUMKHMYYDNXKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-4-6-11-17-12(3)15(16)14-9-7-13(5-2)8-10-14/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of 2-butylsulfanyl-1-(4-ethylphenyl)propan-1-one?
2-butylsulfanyl-1-(4-ethylphenyl)propan-1-one has a molecular weight of 250.41 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-(4-ethylphenyl)propan-1-one is sourced from PubChem (CID 43801389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).