3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile

C7H9F3N2S — CID 60998536

IUPAC3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile
SMILESN#CC1(NCC(F)(F)F)CCSC1
InChIInChI=1S/C7H9F3N2S/c8-7(9,10)4-12-6(3-11)1-2-13-5-6/h12H,1-2,4-5H2
InChIKeyBDMNTKVZFQEITE-UHFFFAOYSA-N
MW210.22 g/mol
LogP1.54
Rot. Bonds2

About 3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile

3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile (PubChem CID 60998536) has the molecular formula C7H9F3N2S and a molecular weight of 210.22 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile
PubChem CID60998536
Molecular FormulaC7H9F3N2S
Molecular Weight210.22 g/mol
Exact Mass210.04
IUPAC Name3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile
SMILESN#CC1(NCC(F)(F)F)CCSC1
InChIInChI=1S/C7H9F3N2S/c8-7(9,10)4-12-6(3-11)1-2-13-5-6/h12H,1-2,4-5H2
InChIKeyBDMNTKVZFQEITE-UHFFFAOYSA-N
XLogP1.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile?
The IUPAC name of 3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile (CID 60998536) is 3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile.
What is the SMILES notation for 3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile?
The canonical SMILES for 3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile is N#CC1(NCC(F)(F)F)CCSC1.
What is the InChIKey of 3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile?
The InChIKey is BDMNTKVZFQEITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2S/c8-7(9,10)4-12-6(3-11)1-2-13-5-6/h12H,1-2,4-5H2.
What are the key properties of 3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile?
3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile has a molecular weight of 210.22 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile is sourced from PubChem (CID 60998536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).