2-cyanopropan-2-yl 2,2,2-trifluoroethanedithioate

C6H6F3NS2 — CID 58759112

IUPAC2-cyanopropan-2-yl 2,2,2-trifluoroethanedithioate
SMILESCC(C)(C#N)SC(=S)C(F)(F)F
InChIInChI=1S/C6H6F3NS2/c1-5(2,3-10)12-4(11)6(7,8)9/h1-2H3
InChIKeyIEBUIOCHICMTRC-UHFFFAOYSA-N
MW213.25 g/mol
LogP2.91
Rot. Bonds1

About 2-cyanopropan-2-yl 2,2,2-trifluoroethanedithioate

2-cyanopropan-2-yl 2,2,2-trifluoroethanedithioate (PubChem CID 58759112) has the molecular formula C6H6F3NS2 and a molecular weight of 213.25 g/mol. Its IUPAC name is 2-cyanopropan-2-yl 2,2,2-trifluoroethanedithioate.

Molecular Properties

Compound Name2-cyanopropan-2-yl 2,2,2-trifluoroethanedithioate
PubChem CID58759112
Molecular FormulaC6H6F3NS2
Molecular Weight213.25 g/mol
Exact Mass212.99
IUPAC Name2-cyanopropan-2-yl 2,2,2-trifluoroethanedithioate
SMILESCC(C)(C#N)SC(=S)C(F)(F)F
InChIInChI=1S/C6H6F3NS2/c1-5(2,3-10)12-4(11)6(7,8)9/h1-2H3
InChIKeyIEBUIOCHICMTRC-UHFFFAOYSA-N
XLogP2.91
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanopropan-2-yl 2,2,2-trifluoroethanedithioate?
The IUPAC name of 2-cyanopropan-2-yl 2,2,2-trifluoroethanedithioate (CID 58759112) is 2-cyanopropan-2-yl 2,2,2-trifluoroethanedithioate.
What is the SMILES notation for 2-cyanopropan-2-yl 2,2,2-trifluoroethanedithioate?
The canonical SMILES for 2-cyanopropan-2-yl 2,2,2-trifluoroethanedithioate is CC(C)(C#N)SC(=S)C(F)(F)F.
What is the InChIKey of 2-cyanopropan-2-yl 2,2,2-trifluoroethanedithioate?
The InChIKey is IEBUIOCHICMTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NS2/c1-5(2,3-10)12-4(11)6(7,8)9/h1-2H3.
What are the key properties of 2-cyanopropan-2-yl 2,2,2-trifluoroethanedithioate?
2-cyanopropan-2-yl 2,2,2-trifluoroethanedithioate has a molecular weight of 213.25 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropan-2-yl 2,2,2-trifluoroethanedithioate is sourced from PubChem (CID 58759112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).