(E)-2-methyl-1-(3-methylsulfanylpiperidin-1-yl)-3-[5-(trifluoromethyl)thiolan-2-yl]prop-2-en-1-one

C15H22F3NOS2 — CID 59971173

IUPAC(E)-2-methyl-1-(3-methylsulfanylpiperidin-1-yl)-3-[5-(trifluoromethyl)thiolan-2-yl]prop-2-en-1-one
SMILESCSC1CCCN(C(=O)/C(C)=C/C2CCC(C(F)(F)F)S2)C1
InChIInChI=1S/C15H22F3NOS2/c1-10(8-11-5-6-13(22-11)15(16,17)18)14(20)19-7-3-4-12(9-19)21-2/h8,11-13H,3-7,9H2,1-2H3/b10-8+
InChIKeyKPYDUWBJKUCMQS-CSKARUKUSA-N
MW353.48 g/mol
LogP4.11
Rot. Bonds3

About (E)-2-methyl-1-(3-methylsulfanylpiperidin-1-yl)-3-[5-(trifluoromethyl)thiolan-2-yl]prop-2-en-1-one

(E)-2-methyl-1-(3-methylsulfanylpiperidin-1-yl)-3-[5-(trifluoromethyl)thiolan-2-yl]prop-2-en-1-one (PubChem CID 59971173) has the molecular formula C15H22F3NOS2 and a molecular weight of 353.48 g/mol. Its IUPAC name is (E)-2-methyl-1-(3-methylsulfanylpiperidin-1-yl)-3-[5-(trifluoromethyl)thiolan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-methyl-1-(3-methylsulfanylpiperidin-1-yl)-3-[5-(trifluoromethyl)thiolan-2-yl]prop-2-en-1-one
PubChem CID59971173
Molecular FormulaC15H22F3NOS2
Molecular Weight353.48 g/mol
Exact Mass353.11
IUPAC Name(E)-2-methyl-1-(3-methylsulfanylpiperidin-1-yl)-3-[5-(trifluoromethyl)thiolan-2-yl]prop-2-en-1-one
SMILESCSC1CCCN(C(=O)/C(C)=C/C2CCC(C(F)(F)F)S2)C1
InChIInChI=1S/C15H22F3NOS2/c1-10(8-11-5-6-13(22-11)15(16,17)18)14(20)19-7-3-4-12(9-19)21-2/h8,11-13H,3-7,9H2,1-2H3/b10-8+
InChIKeyKPYDUWBJKUCMQS-CSKARUKUSA-N
XLogP4.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(3S)-3-methylsulfanyl-N-thiophen-2-ylpiperidine-1-carboxamide
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2-cyclopentyl-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone
CID 100698504
N-[4-(3-methylsulfanylazepane-1-carbonyl)-3-pyridinyl]acetamide
CID 138030152
3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid
CID 114236760
(Z)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methylbut-2-en-1-one
CID 99702679
(Z)-1-(3-aminopiperidin-1-yl)-2-methylpent-2-en-1-one
CID 82234988
(3S)-N-(2-anilino-2-oxoethyl)-3-methylsulfanylazepane-1-carboxamide
CID 129380897

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-1-(3-methylsulfanylpiperidin-1-yl)-3-[5-(trifluoromethyl)thiolan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-2-methyl-1-(3-methylsulfanylpiperidin-1-yl)-3-[5-(trifluoromethyl)thiolan-2-yl]prop-2-en-1-one (CID 59971173) is (E)-2-methyl-1-(3-methylsulfanylpiperidin-1-yl)-3-[5-(trifluoromethyl)thiolan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-2-methyl-1-(3-methylsulfanylpiperidin-1-yl)-3-[5-(trifluoromethyl)thiolan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-2-methyl-1-(3-methylsulfanylpiperidin-1-yl)-3-[5-(trifluoromethyl)thiolan-2-yl]prop-2-en-1-one is CSC1CCCN(C(=O)/C(C)=C/C2CCC(C(F)(F)F)S2)C1.
What is the InChIKey of (E)-2-methyl-1-(3-methylsulfanylpiperidin-1-yl)-3-[5-(trifluoromethyl)thiolan-2-yl]prop-2-en-1-one?
The InChIKey is KPYDUWBJKUCMQS-CSKARUKUSA-N. The full InChI is InChI=1S/C15H22F3NOS2/c1-10(8-11-5-6-13(22-11)15(16,17)18)14(20)19-7-3-4-12(9-19)21-2/h8,11-13H,3-7,9H2,1-2H3/b10-8+.
What are the key properties of (E)-2-methyl-1-(3-methylsulfanylpiperidin-1-yl)-3-[5-(trifluoromethyl)thiolan-2-yl]prop-2-en-1-one?
(E)-2-methyl-1-(3-methylsulfanylpiperidin-1-yl)-3-[5-(trifluoromethyl)thiolan-2-yl]prop-2-en-1-one has a molecular weight of 353.48 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1-(3-methylsulfanylpiperidin-1-yl)-3-[5-(trifluoromethyl)thiolan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 59971173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).