1-(2,3-dihydro-1-benzothiophen-3-yl)-5,5,5-trifluoropentan-1-ol

C13H15F3OS — CID 105120654

IUPAC1-(2,3-dihydro-1-benzothiophen-3-yl)-5,5,5-trifluoropentan-1-ol
SMILESOC(CCCC(F)(F)F)C1CSc2ccccc21
InChIInChI=1S/C13H15F3OS/c14-13(15,16)7-3-5-11(17)10-8-18-12-6-2-1-4-9(10)12/h1-2,4,6,10-11,17H,3,5,7-8H2
InChIKeyXJTMRLTZERDZJF-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.97
Rot. Bonds4

About 1-(2,3-dihydro-1-benzothiophen-3-yl)-5,5,5-trifluoropentan-1-ol

1-(2,3-dihydro-1-benzothiophen-3-yl)-5,5,5-trifluoropentan-1-ol (PubChem CID 105120654) has the molecular formula C13H15F3OS and a molecular weight of 276.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-yl)-5,5,5-trifluoropentan-1-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-yl)-5,5,5-trifluoropentan-1-ol
PubChem CID105120654
Molecular FormulaC13H15F3OS
Molecular Weight276.32 g/mol
Exact Mass276.08
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-yl)-5,5,5-trifluoropentan-1-ol
SMILESOC(CCCC(F)(F)F)C1CSc2ccccc21
InChIInChI=1S/C13H15F3OS/c14-13(15,16)7-3-5-11(17)10-8-18-12-6-2-1-4-9(10)12/h1-2,4,6,10-11,17H,3,5,7-8H2
InChIKeyXJTMRLTZERDZJF-UHFFFAOYSA-N
XLogP3.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-yl)-5,5,5-trifluoropentan-1-ol?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-yl)-5,5,5-trifluoropentan-1-ol (CID 105120654) is 1-(2,3-dihydro-1-benzothiophen-3-yl)-5,5,5-trifluoropentan-1-ol.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-yl)-5,5,5-trifluoropentan-1-ol?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-yl)-5,5,5-trifluoropentan-1-ol is OC(CCCC(F)(F)F)C1CSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-yl)-5,5,5-trifluoropentan-1-ol?
The InChIKey is XJTMRLTZERDZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3OS/c14-13(15,16)7-3-5-11(17)10-8-18-12-6-2-1-4-9(10)12/h1-2,4,6,10-11,17H,3,5,7-8H2.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-yl)-5,5,5-trifluoropentan-1-ol?
1-(2,3-dihydro-1-benzothiophen-3-yl)-5,5,5-trifluoropentan-1-ol has a molecular weight of 276.32 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-yl)-5,5,5-trifluoropentan-1-ol is sourced from PubChem (CID 105120654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).