O-ethyl 2,2-dimethyl-4-oxo-4-(4-propylphenyl)butanethioate

C17H24O2S — CID 142771365

IUPACO-ethyl 2,2-dimethyl-4-oxo-4-(4-propylphenyl)butanethioate
SMILESCCCc1ccc(C(=O)CC(C)(C)C(=S)OCC)cc1
InChIInChI=1S/C17H24O2S/c1-5-7-13-8-10-14(11-9-13)15(18)12-17(3,4)16(20)19-6-2/h8-11H,5-7,12H2,1-4H3
InChIKeyDNYISEADRAFNGH-UHFFFAOYSA-N
MW292.44 g/mol
LogP4.60
Rot. Bonds7

About O-ethyl 2,2-dimethyl-4-oxo-4-(4-propylphenyl)butanethioate

O-ethyl 2,2-dimethyl-4-oxo-4-(4-propylphenyl)butanethioate (PubChem CID 142771365) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is O-ethyl 2,2-dimethyl-4-oxo-4-(4-propylphenyl)butanethioate.

Molecular Properties

Compound NameO-ethyl 2,2-dimethyl-4-oxo-4-(4-propylphenyl)butanethioate
PubChem CID142771365
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC NameO-ethyl 2,2-dimethyl-4-oxo-4-(4-propylphenyl)butanethioate
SMILESCCCc1ccc(C(=O)CC(C)(C)C(=S)OCC)cc1
InChIInChI=1S/C17H24O2S/c1-5-7-13-8-10-14(11-9-13)15(18)12-17(3,4)16(20)19-6-2/h8-11H,5-7,12H2,1-4H3
InChIKeyDNYISEADRAFNGH-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3,3-dimethyl-1-(4-propylphenyl)butan-1-one
CID 116916455
ethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate
CID 122588545
ethyl 2-oxo-2-(4-propylphenyl)acetate
CID 2758899
O-ethyl 5-tert-butyl-3-methyl-2-(4-propylbenzoyl)benzenecarbothioate
CID 142771295
4-(4-ethylphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727213
methyl 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanylacetate
CID 43414117
ethane;4-propylbenzoic acid
CID 91047964
(1-ethoxy-1-oxo-2-phenylpropan-2-yl) 4-propylbenzoate
CID 175353195
diethyl 2-[2-(4-octylphenyl)-2-oxoethyl]-2-(2-oxopropyl)propanedioate
CID 158378453
formaldehyde;1-(4-propylphenyl)butan-1-one
CID 143969560
1-[4-(4-propylphenyl)phenyl]propan-1-one
CID 63424296
ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
CID 15721442

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2,2-dimethyl-4-oxo-4-(4-propylphenyl)butanethioate?
The IUPAC name of O-ethyl 2,2-dimethyl-4-oxo-4-(4-propylphenyl)butanethioate (CID 142771365) is O-ethyl 2,2-dimethyl-4-oxo-4-(4-propylphenyl)butanethioate.
What is the SMILES notation for O-ethyl 2,2-dimethyl-4-oxo-4-(4-propylphenyl)butanethioate?
The canonical SMILES for O-ethyl 2,2-dimethyl-4-oxo-4-(4-propylphenyl)butanethioate is CCCc1ccc(C(=O)CC(C)(C)C(=S)OCC)cc1.
What is the InChIKey of O-ethyl 2,2-dimethyl-4-oxo-4-(4-propylphenyl)butanethioate?
The InChIKey is DNYISEADRAFNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-5-7-13-8-10-14(11-9-13)15(18)12-17(3,4)16(20)19-6-2/h8-11H,5-7,12H2,1-4H3.
What are the key properties of O-ethyl 2,2-dimethyl-4-oxo-4-(4-propylphenyl)butanethioate?
O-ethyl 2,2-dimethyl-4-oxo-4-(4-propylphenyl)butanethioate has a molecular weight of 292.44 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2,2-dimethyl-4-oxo-4-(4-propylphenyl)butanethioate is sourced from PubChem (CID 142771365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).