1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one;propyl 3,4-dimethylbenzoate

C23H29FO3S — CID 145367192

IUPAC1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one;propyl 3,4-dimethylbenzoate
SMILESCC(=O)CSC(C)c1ccc(F)cc1.CCCOC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C12H16O2.C11H13FOS/c1-4-7-14-12(13)11-6-5-9(2)10(3)8-11;1-8(13)7-14-9(2)10-3-5-11(12)6-4-10/h5-6,8H,4,7H2,1-3H3;3-6,9H,7H2,1-2H3
InChIKeyNJBNBWAZHOBWIG-UHFFFAOYSA-N
MW404.55 g/mol
LogP6.08
Rot. Bonds7

About 1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one;propyl 3,4-dimethylbenzoate

1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one;propyl 3,4-dimethylbenzoate (PubChem CID 145367192) has the molecular formula C23H29FO3S and a molecular weight of 404.55 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one;propyl 3,4-dimethylbenzoate.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one;propyl 3,4-dimethylbenzoate
PubChem CID145367192
Molecular FormulaC23H29FO3S
Molecular Weight404.55 g/mol
Exact Mass404.18
IUPAC Name1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one;propyl 3,4-dimethylbenzoate
SMILESCC(=O)CSC(C)c1ccc(F)cc1.CCCOC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C12H16O2.C11H13FOS/c1-4-7-14-12(13)11-6-5-9(2)10(3)8-11;1-8(13)7-14-9(2)10-3-5-11(12)6-4-10/h5-6,8H,4,7H2,1-3H3;3-6,9H,7H2,1-2H3
InChIKeyNJBNBWAZHOBWIG-UHFFFAOYSA-N
XLogP6.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-dimethoxypropan-2-yl 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one
CID 145367152
(2-ethoxy-2-oxoethyl) 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)propylsulfanyl]propan-2-one
CID 145366921
hexyl 3,4-dimethylbenzoate
CID 91752170
butyl 4-fluoro-3-methylbenzoate
CID 63297434
4-oxopentyl 3,4-dimethylbenzoate
CID 78846494
ethane;4-ethyl-N-methoxy-3-methylbenzamide;2-[1-(4-fluorophenyl)ethylsulfanyl]acetaldehyde
CID 145366950
3-(butylamino)propyl 3,4-dimethylbenzoate
CID 82532335
propyl 3-amino-4-fluorobenzoate
CID 60834719
2-[1-(4-fluorophenyl)ethylsulfanyl]-N-propylacetamide
CID 60540976
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
2-(2-acetyloxyethoxy)ethyl 3,4-dimethylbenzoate
CID 130399817
propyl 4-fluoro-3-sulfanylbenzoate
CID 107018147

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one;propyl 3,4-dimethylbenzoate?
The IUPAC name of 1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one;propyl 3,4-dimethylbenzoate (CID 145367192) is 1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one;propyl 3,4-dimethylbenzoate.
What is the SMILES notation for 1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one;propyl 3,4-dimethylbenzoate?
The canonical SMILES for 1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one;propyl 3,4-dimethylbenzoate is CC(=O)CSC(C)c1ccc(F)cc1.CCCOC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one;propyl 3,4-dimethylbenzoate?
The InChIKey is NJBNBWAZHOBWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C11H13FOS/c1-4-7-14-12(13)11-6-5-9(2)10(3)8-11;1-8(13)7-14-9(2)10-3-5-11(12)6-4-10/h5-6,8H,4,7H2,1-3H3;3-6,9H,7H2,1-2H3.
What are the key properties of 1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one;propyl 3,4-dimethylbenzoate?
1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one;propyl 3,4-dimethylbenzoate has a molecular weight of 404.55 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one;propyl 3,4-dimethylbenzoate is sourced from PubChem (CID 145367192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).