1-[(1R,2S)-2-fluorocyclopropyl]-2-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone;2,2,2-trifluoroacetate

C16H17F4O3S- — CID 167686240

IUPAC1-[(1R,2S)-2-fluorocyclopropyl]-2-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone;2,2,2-trifluoroacetate
SMILESC[C@H]1CCc2sc(CC(=O)[C@H]3C[C@@H]3F)cc2C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H17FOS.C2HF3O2/c1-8-2-3-14-9(4-8)5-10(17-14)6-13(16)11-7-12(11)15;3-2(4,5)1(6)7/h5,8,11-12H,2-4,6-7H2,1H3;(H,6,7)/p-1/t8-,11-,12-;/m0./s1
InChIKeyKGWVEILUHPWVBM-SKJXHPPGSA-M
MW365.37 g/mol
LogP2.64
Rot. Bonds3

About 1-[(1R,2S)-2-fluorocyclopropyl]-2-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone;2,2,2-trifluoroacetate

1-[(1R,2S)-2-fluorocyclopropyl]-2-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone;2,2,2-trifluoroacetate (PubChem CID 167686240) has the molecular formula C16H17F4O3S- and a molecular weight of 365.37 g/mol. Its IUPAC name is 1-[(1R,2S)-2-fluorocyclopropyl]-2-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[(1R,2S)-2-fluorocyclopropyl]-2-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone;2,2,2-trifluoroacetate
PubChem CID167686240
Molecular FormulaC16H17F4O3S-
Molecular Weight365.37 g/mol
Exact Mass365.08
IUPAC Name1-[(1R,2S)-2-fluorocyclopropyl]-2-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone;2,2,2-trifluoroacetate
SMILESC[C@H]1CCc2sc(CC(=O)[C@H]3C[C@@H]3F)cc2C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H17FOS.C2HF3O2/c1-8-2-3-14-9(4-8)5-10(17-14)6-13(16)11-7-12(11)15;3-2(4,5)1(6)7/h5,8,11-12H,2-4,6-7H2,1H3;(H,6,7)/p-1/t8-,11-,12-;/m0./s1
InChIKeyKGWVEILUHPWVBM-SKJXHPPGSA-M
XLogP2.64
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,2S)-2-fluorocyclopropyl]-2-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-fluorocyclopropyl]-2-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone;2,2,2-trifluoroacetate?
The IUPAC name of 1-[(1R,2S)-2-fluorocyclopropyl]-2-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone;2,2,2-trifluoroacetate (CID 167686240) is 1-[(1R,2S)-2-fluorocyclopropyl]-2-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[(1R,2S)-2-fluorocyclopropyl]-2-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone;2,2,2-trifluoroacetate?
The canonical SMILES for 1-[(1R,2S)-2-fluorocyclopropyl]-2-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone;2,2,2-trifluoroacetate is C[C@H]1CCc2sc(CC(=O)[C@H]3C[C@@H]3F)cc2C1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-[(1R,2S)-2-fluorocyclopropyl]-2-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone;2,2,2-trifluoroacetate?
The InChIKey is KGWVEILUHPWVBM-SKJXHPPGSA-M. The full InChI is InChI=1S/C14H17FOS.C2HF3O2/c1-8-2-3-14-9(4-8)5-10(17-14)6-13(16)11-7-12(11)15;3-2(4,5)1(6)7/h5,8,11-12H,2-4,6-7H2,1H3;(H,6,7)/p-1/t8-,11-,12-;/m0./s1.
What are the key properties of 1-[(1R,2S)-2-fluorocyclopropyl]-2-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone;2,2,2-trifluoroacetate?
1-[(1R,2S)-2-fluorocyclopropyl]-2-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone;2,2,2-trifluoroacetate has a molecular weight of 365.37 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-fluorocyclopropyl]-2-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone;2,2,2-trifluoroacetate is sourced from PubChem (CID 167686240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).