1-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]propan-1-one

C14H17F3OS — CID 162568212

IUPAC1-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]propan-1-one
SMILESCCC(=O)c1sc(C(F)(F)F)c2c1CCC(C)(C)C2
InChIInChI=1S/C14H17F3OS/c1-4-10(18)11-8-5-6-13(2,3)7-9(8)12(19-11)14(15,16)17/h4-7H2,1-3H3
InChIKeySHLCSWKGZTXACC-UHFFFAOYSA-N
MW290.35 g/mol
LogP4.87
Rot. Bonds2

About 1-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]propan-1-one

1-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]propan-1-one (PubChem CID 162568212) has the molecular formula C14H17F3OS and a molecular weight of 290.35 g/mol. Its IUPAC name is 1-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]propan-1-one
PubChem CID162568212
Molecular FormulaC14H17F3OS
Molecular Weight290.35 g/mol
Exact Mass290.10
IUPAC Name1-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]propan-1-one
SMILESCCC(=O)c1sc(C(F)(F)F)c2c1CCC(C)(C)C2
InChIInChI=1S/C14H17F3OS/c1-4-10(18)11-8-5-6-13(2,3)7-9(8)12(19-11)14(15,16)17/h4-7H2,1-3H3
InChIKeySHLCSWKGZTXACC-UHFFFAOYSA-N
XLogP4.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]propan-1-one?
The IUPAC name of 1-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]propan-1-one (CID 162568212) is 1-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]propan-1-one.
What is the SMILES notation for 1-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]propan-1-one?
The canonical SMILES for 1-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]propan-1-one is CCC(=O)c1sc(C(F)(F)F)c2c1CCC(C)(C)C2.
What is the InChIKey of 1-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]propan-1-one?
The InChIKey is SHLCSWKGZTXACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3OS/c1-4-10(18)11-8-5-6-13(2,3)7-9(8)12(19-11)14(15,16)17/h4-7H2,1-3H3.
What are the key properties of 1-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]propan-1-one?
1-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]propan-1-one has a molecular weight of 290.35 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]propan-1-one is sourced from PubChem (CID 162568212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).