5,5,5-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one

C13H15F3OS — CID 115792119

IUPAC5,5,5-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
SMILESO=C(CCCC(F)(F)F)c1cc2c(s1)CCCC2
InChIInChI=1S/C13H15F3OS/c14-13(15,16)7-3-5-10(17)12-8-9-4-1-2-6-11(9)18-12/h8H,1-7H2
InChIKeyJWDNOQTUUZLFIS-UHFFFAOYSA-N
MW276.32 g/mol
LogP4.54
Rot. Bonds4

About 5,5,5-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one

5,5,5-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one (PubChem CID 115792119) has the molecular formula C13H15F3OS and a molecular weight of 276.32 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
PubChem CID115792119
Molecular FormulaC13H15F3OS
Molecular Weight276.32 g/mol
Exact Mass276.08
IUPAC Name5,5,5-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
SMILESO=C(CCCC(F)(F)F)c1cc2c(s1)CCCC2
InChIInChI=1S/C13H15F3OS/c14-13(15,16)7-3-5-10(17)12-8-9-4-1-2-6-11(9)18-12/h8H,1-7H2
InChIKeyJWDNOQTUUZLFIS-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 10657175
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-5-en-1-one
CID 114974846
1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one
CID 114974953
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)pent-4-yn-1-one
CID 114972854
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
2-(4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 61079517
2-ethoxy-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 115782877
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-4-yn-1-one
CID 115801692
2-ethoxy-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 115783007
3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
CID 115795153
2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 114963218
4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 25236556

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one?
The IUPAC name of 5,5,5-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one (CID 115792119) is 5,5,5-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one?
The canonical SMILES for 5,5,5-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one is O=C(CCCC(F)(F)F)c1cc2c(s1)CCCC2.
What is the InChIKey of 5,5,5-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one?
The InChIKey is JWDNOQTUUZLFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3OS/c14-13(15,16)7-3-5-10(17)12-8-9-4-1-2-6-11(9)18-12/h8H,1-7H2.
What are the key properties of 5,5,5-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one?
5,5,5-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one has a molecular weight of 276.32 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one is sourced from PubChem (CID 115792119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).