2-(trifluoromethyl)-1,3-dithiane

C5H7F3S2 — CID 14319431

IUPAC2-(trifluoromethyl)-1,3-dithiane
SMILESFC(F)(F)C1SCCCS1
InChIInChI=1S/C5H7F3S2/c6-5(7,8)4-9-2-1-3-10-4/h4H,1-3H2
InChIKeyULQTUVOSTQXAAI-UHFFFAOYSA-N
MW188.24 g/mol
LogP2.74
Rot. Bonds

About 2-(trifluoromethyl)-1,3-dithiane

2-(trifluoromethyl)-1,3-dithiane (PubChem CID 14319431) has the molecular formula C5H7F3S2 and a molecular weight of 188.24 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(trifluoromethyl)-1,3-dithiane
PubChem CID14319431
Molecular FormulaC5H7F3S2
Molecular Weight188.24 g/mol
Exact Mass187.99
IUPAC Name2-(trifluoromethyl)-1,3-dithiane
SMILESFC(F)(F)C1SCCCS1
InChIInChI=1S/C5H7F3S2/c6-5(7,8)4-9-2-1-3-10-4/h4H,1-3H2
InChIKeyULQTUVOSTQXAAI-UHFFFAOYSA-N
XLogP2.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.24
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1,3-dithiane?
The IUPAC name of 2-(trifluoromethyl)-1,3-dithiane (CID 14319431) is 2-(trifluoromethyl)-1,3-dithiane.
What is the SMILES notation for 2-(trifluoromethyl)-1,3-dithiane?
The canonical SMILES for 2-(trifluoromethyl)-1,3-dithiane is FC(F)(F)C1SCCCS1.
What is the InChIKey of 2-(trifluoromethyl)-1,3-dithiane?
The InChIKey is ULQTUVOSTQXAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3S2/c6-5(7,8)4-9-2-1-3-10-4/h4H,1-3H2.
What are the key properties of 2-(trifluoromethyl)-1,3-dithiane?
2-(trifluoromethyl)-1,3-dithiane has a molecular weight of 188.24 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-1,3-dithiane is sourced from PubChem (CID 14319431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).