1-propylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one

C13H15F3OS — CID 65129885

IUPAC1-propylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
SMILESCCCSCC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3OS/c1-2-7-18-9-12(17)8-10-3-5-11(6-4-10)13(14,15)16/h3-6H,2,7-9H2,1H3
InChIKeyQGNLKWDYPAHMKM-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.96
Rot. Bonds6

About 1-propylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one

1-propylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 65129885) has the molecular formula C13H15F3OS and a molecular weight of 276.32 g/mol. Its IUPAC name is 1-propylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-propylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
PubChem CID65129885
Molecular FormulaC13H15F3OS
Molecular Weight276.32 g/mol
Exact Mass276.08
IUPAC Name1-propylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
SMILESCCCSCC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3OS/c1-2-7-18-9-12(17)8-10-3-5-11(6-4-10)13(14,15)16/h3-6H,2,7-9H2,1H3
InChIKeyQGNLKWDYPAHMKM-UHFFFAOYSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.96
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

1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 62692540
1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene
CID 152973015
1-(4-tert-butylphenyl)-3-ethylsulfanylpropan-2-one
CID 65130363
3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 53443936
1-(5-ethylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 114967719
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one
CID 63833110
1-(2-propylpyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 114972242
1-(2,2,2-trifluoroethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 116588598
1-(4-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 91020415
3-amino-3-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one
CID 116557035
N-ethyl-N-(2,2,2-trifluoroethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 78858653

Frequently Asked Questions

What is the IUPAC name of 1-propylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-propylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one (CID 65129885) is 1-propylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-propylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-propylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one is CCCSCC(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-propylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is QGNLKWDYPAHMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3OS/c1-2-7-18-9-12(17)8-10-3-5-11(6-4-10)13(14,15)16/h3-6H,2,7-9H2,1H3.
What are the key properties of 1-propylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one?
1-propylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 276.32 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 65129885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).