sulfanylidenemethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone

C7H9F3N2O2S — CID 175551342

IUPACsulfanylidenemethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone
SMILESO=C(N1CCNCC1)C(F)(F)F.O=C=S
InChIInChI=1S/C6H9F3N2O.COS/c7-6(8,9)5(12)11-3-1-10-2-4-11;2-1-3/h10H,1-4H2;
InChIKeyBHAUOKOFXCCIFH-UHFFFAOYSA-N
MW242.22 g/mol
LogP0.23
Rot. Bonds

About sulfanylidenemethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone

sulfanylidenemethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone (PubChem CID 175551342) has the molecular formula C7H9F3N2O2S and a molecular weight of 242.22 g/mol. Its IUPAC name is sulfanylidenemethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone.

Molecular Properties

Compound Namesulfanylidenemethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone
PubChem CID175551342
Molecular FormulaC7H9F3N2O2S
Molecular Weight242.22 g/mol
Exact Mass242.03
IUPAC Namesulfanylidenemethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone
SMILESO=C(N1CCNCC1)C(F)(F)F.O=C=S
InChIInChI=1S/C6H9F3N2O.COS/c7-6(8,9)5(12)11-3-1-10-2-4-11;2-1-3/h10H,1-4H2;
InChIKeyBHAUOKOFXCCIFH-UHFFFAOYSA-N
XLogP0.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride
CID 50944168
ethanol;2,2,2-trifluoro-1-piperazin-1-ylethanone
CID 156843506
2,2-difluoro-1-piperazin-1-ylpropan-1-one
CID 116840399
2,2,2-trifluoro-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone
CID 90786126
2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid
CID 82820893
2,2,2-trifluoro-1-(4-sulfanylpiperazin-1-yl)ethanone
CID 144646918
4-(2,2,2-trifluoroacetyl)piperazin-2-one
CID 62733743
2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one
CID 79796528
2,2,2-trifluoro-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 10330779
2-ethyl-2-hydroxy-1-piperazin-1-ylbutan-1-one
CID 142001842
3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropan-1-one
CID 22120293
1-(4,4-difluoropiperidin-1-yl)-2,2,2-trifluoroethanone
CID 45081156

Frequently Asked Questions

What is the IUPAC name of sulfanylidenemethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone?
The IUPAC name of sulfanylidenemethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone (CID 175551342) is sulfanylidenemethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone.
What is the SMILES notation for sulfanylidenemethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone?
The canonical SMILES for sulfanylidenemethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone is O=C(N1CCNCC1)C(F)(F)F.O=C=S.
What is the InChIKey of sulfanylidenemethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone?
The InChIKey is BHAUOKOFXCCIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O.COS/c7-6(8,9)5(12)11-3-1-10-2-4-11;2-1-3/h10H,1-4H2;.
What are the key properties of sulfanylidenemethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone?
sulfanylidenemethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone has a molecular weight of 242.22 g/mol, XLogP of 0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanylidenemethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone is sourced from PubChem (CID 175551342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).