2-(trifluoromethyl)thiane

C6H9F3S — CID 123446313

IUPAC2-(trifluoromethyl)thiane
SMILESFC(F)(F)C1CCCCS1
InChIInChI=1S/C6H9F3S/c7-6(8,9)5-3-1-2-4-10-5/h5H,1-4H2
InChIKeyQOIVHXWWANWUBV-UHFFFAOYSA-N
MW170.20 g/mol
LogP2.83
Rot. Bonds

About 2-(trifluoromethyl)thiane

2-(trifluoromethyl)thiane (PubChem CID 123446313) has the molecular formula C6H9F3S and a molecular weight of 170.20 g/mol. Its IUPAC name is 2-(trifluoromethyl)thiane.

Molecular Properties

Compound Name2-(trifluoromethyl)thiane
PubChem CID123446313
Molecular FormulaC6H9F3S
Molecular Weight170.20 g/mol
Exact Mass170.04
IUPAC Name2-(trifluoromethyl)thiane
SMILESFC(F)(F)C1CCCCS1
InChIInChI=1S/C6H9F3S/c7-6(8,9)5-3-1-2-4-10-5/h5H,1-4H2
InChIKeyQOIVHXWWANWUBV-UHFFFAOYSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.20
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)thiane?
The IUPAC name of 2-(trifluoromethyl)thiane (CID 123446313) is 2-(trifluoromethyl)thiane.
What is the SMILES notation for 2-(trifluoromethyl)thiane?
The canonical SMILES for 2-(trifluoromethyl)thiane is FC(F)(F)C1CCCCS1.
What is the InChIKey of 2-(trifluoromethyl)thiane?
The InChIKey is QOIVHXWWANWUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3S/c7-6(8,9)5-3-1-2-4-10-5/h5H,1-4H2.
What are the key properties of 2-(trifluoromethyl)thiane?
2-(trifluoromethyl)thiane has a molecular weight of 170.20 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)thiane is sourced from PubChem (CID 123446313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).