1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-2-one

C12H13F3O2S — CID 127052821

IUPAC1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-2-one
SMILESCOc1ccc(CCSCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2S/c1-17-10-4-2-9(3-5-10)6-7-18-8-11(16)12(13,14)15/h2-5H,6-8H2,1H3
InChIKeyUTAIXHSCVMKBTQ-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.10
Rot. Bonds6

About 1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-2-one

1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-2-one (PubChem CID 127052821) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-2-one
PubChem CID127052821
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Name1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-2-one
SMILESCOc1ccc(CCSCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2S/c1-17-10-4-2-9(3-5-10)6-7-18-8-11(16)12(13,14)15/h2-5H,6-8H2,1H3
InChIKeyUTAIXHSCVMKBTQ-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.10
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

ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate
CID 78790188
2-(4-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 69301984
[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate
CID 172606367
[(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate
CID 87974565
2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
CID 122530743
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-1-amine
CID 66217832
2,2,3,3-tetrafluoro-N,N'-bis[2-(4-methoxyphenyl)ethyl]butanediamide
CID 2933838
2-[2-[2-(4-methoxyphenyl)ethylsulfanyl]ethylamino]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]acetamide
CID 46899391
1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one
CID 71056612
2,2,2-trifluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 176890348
N-ethyl-3-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 78858628

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-2-one (CID 127052821) is 1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-2-one is COc1ccc(CCSCC(=O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-2-one?
The InChIKey is UTAIXHSCVMKBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S/c1-17-10-4-2-9(3-5-10)6-7-18-8-11(16)12(13,14)15/h2-5H,6-8H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-2-one?
1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-2-one has a molecular weight of 278.30 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-2-one is sourced from PubChem (CID 127052821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).