4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid

C9H12F3NO3S — CID 138697258

IUPAC4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESCC(=O)SC1CCN(C(=O)O)CC1C(F)(F)F
InChIInChI=1S/C9H12F3NO3S/c1-5(14)17-7-2-3-13(8(15)16)4-6(7)9(10,11)12/h6-7H,2-4H2,1H3,(H,15,16)
InChIKeyMRRSVSIEWICAEO-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.20
Rot. Bonds1

About 4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid

4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid (PubChem CID 138697258) has the molecular formula C9H12F3NO3S and a molecular weight of 271.26 g/mol. Its IUPAC name is 4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid
PubChem CID138697258
Molecular FormulaC9H12F3NO3S
Molecular Weight271.26 g/mol
Exact Mass271.05
IUPAC Name4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESCC(=O)SC1CCN(C(=O)O)CC1C(F)(F)F
InChIInChI=1S/C9H12F3NO3S/c1-5(14)17-7-2-3-13(8(15)16)4-6(7)9(10,11)12/h6-7H,2-4H2,1H3,(H,15,16)
InChIKeyMRRSVSIEWICAEO-UHFFFAOYSA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid (CID 138697258) is 4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid is CC(=O)SC1CCN(C(=O)O)CC1C(F)(F)F.
What is the InChIKey of 4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid?
The InChIKey is MRRSVSIEWICAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3S/c1-5(14)17-7-2-3-13(8(15)16)4-6(7)9(10,11)12/h6-7H,2-4H2,1H3,(H,15,16).
What are the key properties of 4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid?
4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid has a molecular weight of 271.26 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 138697258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).