1-(4-tert-butylphenyl)-3-ethylsulfanylpropan-2-one

C15H22OS — CID 65130363

IUPAC1-(4-tert-butylphenyl)-3-ethylsulfanylpropan-2-one
SMILESCCSCC(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22OS/c1-5-17-11-14(16)10-12-6-8-13(9-7-12)15(2,3)4/h6-9H,5,10-11H2,1-4H3
InChIKeyROZSDJVZIRXUKI-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.85
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-ethylsulfanylpropan-2-one

1-(4-tert-butylphenyl)-3-ethylsulfanylpropan-2-one (PubChem CID 65130363) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-ethylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-ethylsulfanylpropan-2-one
PubChem CID65130363
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name1-(4-tert-butylphenyl)-3-ethylsulfanylpropan-2-one
SMILESCCSCC(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22OS/c1-5-17-11-14(16)10-12-6-8-13(9-7-12)15(2,3)4/h6-9H,5,10-11H2,1-4H3
InChIKeyROZSDJVZIRXUKI-UHFFFAOYSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethylsulfanyl-3-(4-fluorophenyl)propan-2-one
CID 43802012
1-propylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 65129885
1-(4-tert-butylphenyl)-3-cyclopentylsulfanylpropan-2-one
CID 65138954
1-(4-tert-butylphenyl)-4-hydroxybutan-2-one
CID 141254494
1-(4-tert-butylphenyl)-3-chloropropan-2-one
CID 87878466
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-2-one
CID 63409816
1-(4-tert-butylphenyl)-4-chlorobutan-2-one
CID 57224368
4-(4-tert-butylphenyl)-3-oxobutanenitrile
CID 82078625
1-(4-tert-butylphenyl)-4-methoxybutan-2-one
CID 62619886
1-(4-tert-butylphenyl)-3-imidazol-1-ylpropan-2-one
CID 20518906
1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 62692540
1-(4-tert-butylphenyl)-4-(ethylamino)pentan-2-one
CID 116566765

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-ethylsulfanylpropan-2-one?
The IUPAC name of 1-(4-tert-butylphenyl)-3-ethylsulfanylpropan-2-one (CID 65130363) is 1-(4-tert-butylphenyl)-3-ethylsulfanylpropan-2-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-ethylsulfanylpropan-2-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-ethylsulfanylpropan-2-one is CCSCC(=O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-ethylsulfanylpropan-2-one?
The InChIKey is ROZSDJVZIRXUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-5-17-11-14(16)10-12-6-8-13(9-7-12)15(2,3)4/h6-9H,5,10-11H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-ethylsulfanylpropan-2-one?
1-(4-tert-butylphenyl)-3-ethylsulfanylpropan-2-one has a molecular weight of 250.41 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-ethylsulfanylpropan-2-one is sourced from PubChem (CID 65130363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).