1-(5-tert-butyl-2-ethoxyphenyl)-2-propylsulfanylethanone

C17H26O2S — CID 82053513

IUPAC1-(5-tert-butyl-2-ethoxyphenyl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1cc(C(C)(C)C)ccc1OCC
InChIInChI=1S/C17H26O2S/c1-6-10-20-12-15(18)14-11-13(17(3,4)5)8-9-16(14)19-7-2/h8-9,11H,6-7,10,12H2,1-5H3
InChIKeyPXUZGGGKCMXGIN-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.71
Rot. Bonds7

About 1-(5-tert-butyl-2-ethoxyphenyl)-2-propylsulfanylethanone

1-(5-tert-butyl-2-ethoxyphenyl)-2-propylsulfanylethanone (PubChem CID 82053513) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-ethoxyphenyl)-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-(5-tert-butyl-2-ethoxyphenyl)-2-propylsulfanylethanone
PubChem CID82053513
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Name1-(5-tert-butyl-2-ethoxyphenyl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1cc(C(C)(C)C)ccc1OCC
InChIInChI=1S/C17H26O2S/c1-6-10-20-12-15(18)14-11-13(17(3,4)5)8-9-16(14)19-7-2/h8-9,11H,6-7,10,12H2,1-5H3
InChIKeyPXUZGGGKCMXGIN-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-tert-butyl-2-ethoxyphenyl)propan-1-one
CID 82053491
2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid
CID 82052395
1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone
CID 82052126
1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-propylsulfanylethanone
CID 82051274
1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione
CID 141165582
ethyl 2-(5-tert-butyl-2-ethoxyphenyl)acetate
CID 82553794
1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone
CID 82053582
2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 43802074
1-(2-ethoxy-5-methylphenyl)-2-(furan-2-ylmethylsulfanyl)ethanone
CID 82050687
ethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate
CID 122517402
4-methyl-3-(2-propylsulfanylacetyl)benzoic acid
CID 82052231
3-(5-tert-butyl-2-ethoxyphenyl)hexanoic acid
CID 83958349

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-ethoxyphenyl)-2-propylsulfanylethanone?
The IUPAC name of 1-(5-tert-butyl-2-ethoxyphenyl)-2-propylsulfanylethanone (CID 82053513) is 1-(5-tert-butyl-2-ethoxyphenyl)-2-propylsulfanylethanone.
What is the SMILES notation for 1-(5-tert-butyl-2-ethoxyphenyl)-2-propylsulfanylethanone?
The canonical SMILES for 1-(5-tert-butyl-2-ethoxyphenyl)-2-propylsulfanylethanone is CCCSCC(=O)c1cc(C(C)(C)C)ccc1OCC.
What is the InChIKey of 1-(5-tert-butyl-2-ethoxyphenyl)-2-propylsulfanylethanone?
The InChIKey is PXUZGGGKCMXGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2S/c1-6-10-20-12-15(18)14-11-13(17(3,4)5)8-9-16(14)19-7-2/h8-9,11H,6-7,10,12H2,1-5H3.
What are the key properties of 1-(5-tert-butyl-2-ethoxyphenyl)-2-propylsulfanylethanone?
1-(5-tert-butyl-2-ethoxyphenyl)-2-propylsulfanylethanone has a molecular weight of 294.46 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-ethoxyphenyl)-2-propylsulfanylethanone is sourced from PubChem (CID 82053513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).