3-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one

C9H14F3NOS — CID 107031440

IUPAC3-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCS)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NOS/c10-9(11,12)7-1-4-13(5-2-7)8(14)3-6-15/h7,15H,1-6H2
InChIKeyARSRAQOVTQUTPT-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.11
Rot. Bonds2

About 3-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one

3-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one (PubChem CID 107031440) has the molecular formula C9H14F3NOS and a molecular weight of 241.28 g/mol. Its IUPAC name is 3-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
PubChem CID107031440
Molecular FormulaC9H14F3NOS
Molecular Weight241.28 g/mol
Exact Mass241.07
IUPAC Name3-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCS)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NOS/c10-9(11,12)7-1-4-13(5-2-7)8(14)3-6-15/h7,15H,1-6H2
InChIKeyARSRAQOVTQUTPT-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119280540
1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 107034817
ethane;1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 143567977
1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 107028868
1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 107023837
N,N-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide
CID 115661303
1-[3,5-bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one
CID 72716059
5-amino-1-[3-(trifluoromethyl)pyrrolidin-1-yl]hexan-1-one
CID 114271824
2-[2-(aminomethyl)phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 81312460
3-(trifluoromethyl)pyrrolidine-1-carboxylic acid
CID 68960717
3-phenyl-2-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 107031432
(2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 129494463

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one (CID 107031440) is 3-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one is O=C(CCS)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 3-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The InChIKey is ARSRAQOVTQUTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NOS/c10-9(11,12)7-1-4-13(5-2-7)8(14)3-6-15/h7,15H,1-6H2.
What are the key properties of 3-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one?
3-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one has a molecular weight of 241.28 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 107031440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).