4-(thiolan-2-yl)-5-(trifluoromethyl)piperazin-2-one

C9H13F3N2OS — CID 115101401

IUPAC4-(thiolan-2-yl)-5-(trifluoromethyl)piperazin-2-one
SMILESO=C1CN(C2CCCS2)C(C(F)(F)F)CN1
InChIInChI=1S/C9H13F3N2OS/c10-9(11,12)6-4-13-7(15)5-14(6)8-2-1-3-16-8/h6,8H,1-5H2,(H,13,15)
InChIKeyOTGBRZZHFYOILT-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.20
Rot. Bonds1

About 4-(thiolan-2-yl)-5-(trifluoromethyl)piperazin-2-one

4-(thiolan-2-yl)-5-(trifluoromethyl)piperazin-2-one (PubChem CID 115101401) has the molecular formula C9H13F3N2OS and a molecular weight of 254.28 g/mol. Its IUPAC name is 4-(thiolan-2-yl)-5-(trifluoromethyl)piperazin-2-one.

Molecular Properties

Compound Name4-(thiolan-2-yl)-5-(trifluoromethyl)piperazin-2-one
PubChem CID115101401
Molecular FormulaC9H13F3N2OS
Molecular Weight254.28 g/mol
Exact Mass254.07
IUPAC Name4-(thiolan-2-yl)-5-(trifluoromethyl)piperazin-2-one
SMILESO=C1CN(C2CCCS2)C(C(F)(F)F)CN1
InChIInChI=1S/C9H13F3N2OS/c10-9(11,12)6-4-13-7(15)5-14(6)8-2-1-3-16-8/h6,8H,1-5H2,(H,13,15)
InChIKeyOTGBRZZHFYOILT-UHFFFAOYSA-N
XLogP1.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(thiolan-2-yl)-5-(trifluoromethyl)piperazin-2-one?
The IUPAC name of 4-(thiolan-2-yl)-5-(trifluoromethyl)piperazin-2-one (CID 115101401) is 4-(thiolan-2-yl)-5-(trifluoromethyl)piperazin-2-one.
What is the SMILES notation for 4-(thiolan-2-yl)-5-(trifluoromethyl)piperazin-2-one?
The canonical SMILES for 4-(thiolan-2-yl)-5-(trifluoromethyl)piperazin-2-one is O=C1CN(C2CCCS2)C(C(F)(F)F)CN1.
What is the InChIKey of 4-(thiolan-2-yl)-5-(trifluoromethyl)piperazin-2-one?
The InChIKey is OTGBRZZHFYOILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS/c10-9(11,12)6-4-13-7(15)5-14(6)8-2-1-3-16-8/h6,8H,1-5H2,(H,13,15).
What are the key properties of 4-(thiolan-2-yl)-5-(trifluoromethyl)piperazin-2-one?
4-(thiolan-2-yl)-5-(trifluoromethyl)piperazin-2-one has a molecular weight of 254.28 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiolan-2-yl)-5-(trifluoromethyl)piperazin-2-one is sourced from PubChem (CID 115101401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).