1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one

C9H9F3OS2 — CID 138977025

IUPAC1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one
SMILESO=C(CCCSC(F)(F)F)c1cccs1
InChIInChI=1S/C9H9F3OS2/c10-9(11,12)15-6-1-3-7(13)8-4-2-5-14-8/h2,4-5H,1,3,6H2
InChIKeyQXNKDXLOCIPAGE-UHFFFAOYSA-N
MW254.30 g/mol
LogP3.96
Rot. Bonds5

About 1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one

1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one (PubChem CID 138977025) has the molecular formula C9H9F3OS2 and a molecular weight of 254.30 g/mol. Its IUPAC name is 1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one.

Molecular Properties

Compound Name1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one
PubChem CID138977025
Molecular FormulaC9H9F3OS2
Molecular Weight254.30 g/mol
Exact Mass254.00
IUPAC Name1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one
SMILESO=C(CCCSC(F)(F)F)c1cccs1
InChIInChI=1S/C9H9F3OS2/c10-9(11,12)15-6-1-3-7(13)8-4-2-5-14-8/h2,4-5H,1,3,6H2
InChIKeyQXNKDXLOCIPAGE-UHFFFAOYSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.96
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

4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one
CID 107752475
4-(2-fluorophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one
CID 43411995
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
5-hydroxy-1-thiophen-2-ylpentan-1-one
CID 102168662
4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one
CID 63856136
6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione
CID 15128597
4-(oxetan-3-ylsulfanyl)-1-thiophen-2-ylbutan-1-one
CID 79325972
4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one
CID 60686397
1-thiophen-2-yl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
CID 62968235
4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one
CID 43793889
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one
CID 7760136
1-thiophen-2-ylpentane-1,4-dione
CID 2741853

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one?
The IUPAC name of 1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one (CID 138977025) is 1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one.
What is the SMILES notation for 1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one?
The canonical SMILES for 1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one is O=C(CCCSC(F)(F)F)c1cccs1.
What is the InChIKey of 1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one?
The InChIKey is QXNKDXLOCIPAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3OS2/c10-9(11,12)15-6-1-3-7(13)8-4-2-5-14-8/h2,4-5H,1,3,6H2.
What are the key properties of 1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one?
1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one has a molecular weight of 254.30 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one is sourced from PubChem (CID 138977025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).