1-[4-(2,2,2-trifluoroethoxy)-4a,8a-dihydronaphthalen-1-yl]thian-1-ium

C17H20F3OS+ — CID 163986705

IUPAC1-[4-(2,2,2-trifluoroethoxy)-4a,8a-dihydronaphthalen-1-yl]thian-1-ium
SMILESFC(F)(F)COC1=CC=C([S+]2CCCCC2)C2C=CC=CC12
InChIInChI=1S/C17H20F3OS/c18-17(19,20)12-21-15-8-9-16(22-10-4-1-5-11-22)14-7-3-2-6-13(14)15/h2-3,6-9,13-14H,1,4-5,10-12H2/q+1
InChIKeyTWZBMGLGRHQOIS-UHFFFAOYSA-N
MW329.41 g/mol
LogP4.51
Rot. Bonds3

About 1-[4-(2,2,2-trifluoroethoxy)-4a,8a-dihydronaphthalen-1-yl]thian-1-ium

1-[4-(2,2,2-trifluoroethoxy)-4a,8a-dihydronaphthalen-1-yl]thian-1-ium (PubChem CID 163986705) has the molecular formula C17H20F3OS+ and a molecular weight of 329.41 g/mol. Its IUPAC name is 1-[4-(2,2,2-trifluoroethoxy)-4a,8a-dihydronaphthalen-1-yl]thian-1-ium.

Molecular Properties

Compound Name1-[4-(2,2,2-trifluoroethoxy)-4a,8a-dihydronaphthalen-1-yl]thian-1-ium
PubChem CID163986705
Molecular FormulaC17H20F3OS+
Molecular Weight329.41 g/mol
Exact Mass329.12
IUPAC Name1-[4-(2,2,2-trifluoroethoxy)-4a,8a-dihydronaphthalen-1-yl]thian-1-ium
SMILESFC(F)(F)COC1=CC=C([S+]2CCCCC2)C2C=CC=CC12
InChIInChI=1S/C17H20F3OS/c18-17(19,20)12-21-15-8-9-16(22-10-4-1-5-11-22)14-7-3-2-6-13(14)15/h2-3,6-9,13-14H,1,4-5,10-12H2/q+1
InChIKeyTWZBMGLGRHQOIS-UHFFFAOYSA-N
XLogP4.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2,2-trifluoroethoxy)-4a,8a-dihydronaphthalen-1-yl]thian-1-ium?
The IUPAC name of 1-[4-(2,2,2-trifluoroethoxy)-4a,8a-dihydronaphthalen-1-yl]thian-1-ium (CID 163986705) is 1-[4-(2,2,2-trifluoroethoxy)-4a,8a-dihydronaphthalen-1-yl]thian-1-ium.
What is the SMILES notation for 1-[4-(2,2,2-trifluoroethoxy)-4a,8a-dihydronaphthalen-1-yl]thian-1-ium?
The canonical SMILES for 1-[4-(2,2,2-trifluoroethoxy)-4a,8a-dihydronaphthalen-1-yl]thian-1-ium is FC(F)(F)COC1=CC=C([S+]2CCCCC2)C2C=CC=CC12.
What is the InChIKey of 1-[4-(2,2,2-trifluoroethoxy)-4a,8a-dihydronaphthalen-1-yl]thian-1-ium?
The InChIKey is TWZBMGLGRHQOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3OS/c18-17(19,20)12-21-15-8-9-16(22-10-4-1-5-11-22)14-7-3-2-6-13(14)15/h2-3,6-9,13-14H,1,4-5,10-12H2/q+1.
What are the key properties of 1-[4-(2,2,2-trifluoroethoxy)-4a,8a-dihydronaphthalen-1-yl]thian-1-ium?
1-[4-(2,2,2-trifluoroethoxy)-4a,8a-dihydronaphthalen-1-yl]thian-1-ium has a molecular weight of 329.41 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2,2-trifluoroethoxy)-4a,8a-dihydronaphthalen-1-yl]thian-1-ium is sourced from PubChem (CID 163986705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).