4,4,4-trifluoro-1-(4-sulfanylpiperidin-1-yl)butan-1-one

C9H14F3NOS — CID 134377994

IUPAC4,4,4-trifluoro-1-(4-sulfanylpiperidin-1-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(S)CC1
InChIInChI=1S/C9H14F3NOS/c10-9(11,12)4-1-8(14)13-5-2-7(15)3-6-13/h7,15H,1-6H2
InChIKeyPKEKZARXEHIIOX-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.25
Rot. Bonds2

About 4,4,4-trifluoro-1-(4-sulfanylpiperidin-1-yl)butan-1-one

4,4,4-trifluoro-1-(4-sulfanylpiperidin-1-yl)butan-1-one (PubChem CID 134377994) has the molecular formula C9H14F3NOS and a molecular weight of 241.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-sulfanylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-sulfanylpiperidin-1-yl)butan-1-one
PubChem CID134377994
Molecular FormulaC9H14F3NOS
Molecular Weight241.28 g/mol
Exact Mass241.07
IUPAC Name4,4,4-trifluoro-1-(4-sulfanylpiperidin-1-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(S)CC1
InChIInChI=1S/C9H14F3NOS/c10-9(11,12)4-1-8(14)13-5-2-7(15)3-6-13/h7,15H,1-6H2
InChIKeyPKEKZARXEHIIOX-UHFFFAOYSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-sulfanylpiperidin-1-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(4-sulfanylpiperidin-1-yl)butan-1-one (CID 134377994) is 4,4,4-trifluoro-1-(4-sulfanylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-sulfanylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(4-sulfanylpiperidin-1-yl)butan-1-one is O=C(CCC(F)(F)F)N1CCC(S)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-(4-sulfanylpiperidin-1-yl)butan-1-one?
The InChIKey is PKEKZARXEHIIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NOS/c10-9(11,12)4-1-8(14)13-5-2-7(15)3-6-13/h7,15H,1-6H2.
What are the key properties of 4,4,4-trifluoro-1-(4-sulfanylpiperidin-1-yl)butan-1-one?
4,4,4-trifluoro-1-(4-sulfanylpiperidin-1-yl)butan-1-one has a molecular weight of 241.28 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4-sulfanylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 134377994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).