1-(trifluoromethyl)thian-1-ium

C6H10F3S+ — CID 20802244

IUPAC1-(trifluoromethyl)thian-1-ium
SMILESFC(F)(F)[S+]1CCCCC1
InChIInChI=1S/C6H10F3S/c7-6(8,9)10-4-2-1-3-5-10/h1-5H2/q+1
InChIKeyJYLAROFZQTUQAB-UHFFFAOYSA-N
MW171.21 g/mol
LogP2.31
Rot. Bonds

About 1-(trifluoromethyl)thian-1-ium

1-(trifluoromethyl)thian-1-ium (PubChem CID 20802244) has the molecular formula C6H10F3S+ and a molecular weight of 171.21 g/mol. Its IUPAC name is 1-(trifluoromethyl)thian-1-ium.

Molecular Properties

Compound Name1-(trifluoromethyl)thian-1-ium
PubChem CID20802244
Molecular FormulaC6H10F3S+
Molecular Weight171.21 g/mol
Exact Mass171.04
IUPAC Name1-(trifluoromethyl)thian-1-ium
SMILESFC(F)(F)[S+]1CCCCC1
InChIInChI=1S/C6H10F3S/c7-6(8,9)10-4-2-1-3-5-10/h1-5H2/q+1
InChIKeyJYLAROFZQTUQAB-UHFFFAOYSA-N
XLogP2.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.21
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-Fluorothiane
CID 102251672
Tetrahydro-2h-thiopyran hydrogen fluoride
CID 129657751
2-(2,2,2-Trifluoroethyl)-1,3-dithiane
CID 10512309
1-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexyl)thian-1-ium
CID 20802171
1-(2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl)thian-1-ium
CID 20802216
1-(2,2,2-Trifluoroethylsulfanyl)pentane
CID 53749561
1-Ethylsulfanyl-1,1-difluoropentane
CID 90738921
1-Ethylsulfanyl-2,2-difluoropentane
CID 90763643
5-Ethylsulfanyl-1,1,1-trifluoropentane
CID 91061232
1-Ethylsulfanyl-4,4-difluoropentane
CID 91246913
1-Ethylsulfanyl-3,3-difluoropentane
CID 91534016
2-(Trifluoromethyl)thiane
CID 123446313

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)thian-1-ium?
The IUPAC name of 1-(trifluoromethyl)thian-1-ium (CID 20802244) is 1-(trifluoromethyl)thian-1-ium.
What is the SMILES notation for 1-(trifluoromethyl)thian-1-ium?
The canonical SMILES for 1-(trifluoromethyl)thian-1-ium is FC(F)(F)[S+]1CCCCC1.
What is the InChIKey of 1-(trifluoromethyl)thian-1-ium?
The InChIKey is JYLAROFZQTUQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3S/c7-6(8,9)10-4-2-1-3-5-10/h1-5H2/q+1.
What are the key properties of 1-(trifluoromethyl)thian-1-ium?
1-(trifluoromethyl)thian-1-ium has a molecular weight of 171.21 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)thian-1-ium is sourced from PubChem (CID 20802244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).