S-[(3E)-3-(2-pyrazol-1-ylethylidene)piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid

C14H18F3N3O3S — CID 87662817

IUPACS-[(3E)-3-(2-pyrazol-1-ylethylidene)piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCC(=O)SC1CCNC/C1=C\Cn1cccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3OS.C2HF3O2/c1-10(16)17-12-3-6-13-9-11(12)4-8-15-7-2-5-14-15;3-2(4,5)1(6)7/h2,4-5,7,12-13H,3,6,8-9H2,1H3;(H,6,7)/b11-4+;
InChIKeySTAXCGWYYYPATQ-SODSUQDMSA-N
MW365.38 g/mol
LogP2.08
Rot. Bonds3

About S-[(3E)-3-(2-pyrazol-1-ylethylidene)piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid

S-[(3E)-3-(2-pyrazol-1-ylethylidene)piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid (PubChem CID 87662817) has the molecular formula C14H18F3N3O3S and a molecular weight of 365.38 g/mol. Its IUPAC name is S-[(3E)-3-(2-pyrazol-1-ylethylidene)piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameS-[(3E)-3-(2-pyrazol-1-ylethylidene)piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
PubChem CID87662817
Molecular FormulaC14H18F3N3O3S
Molecular Weight365.38 g/mol
Exact Mass365.10
IUPAC NameS-[(3E)-3-(2-pyrazol-1-ylethylidene)piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCC(=O)SC1CCNC/C1=C\Cn1cccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3OS.C2HF3O2/c1-10(16)17-12-3-6-13-9-11(12)4-8-15-7-2-5-14-15;3-2(4,5)1(6)7/h2,4-5,7,12-13H,3,6,8-9H2,1H3;(H,6,7)/b11-4+;
InChIKeySTAXCGWYYYPATQ-SODSUQDMSA-N
XLogP2.08
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[1-[(2Z)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate;2,2,2-trifluoroacetic acid
CID 87662638
S-[(3E)-3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
CID 87566911
S-[(3E)-3-(1,3-oxazol-4-ylmethylidene)piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
CID 87566923
S-[3-[(2,5-dimethylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
CID 74020368
ethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid
CID 23138653
methyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 173108892
S-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
CID 87566913
ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 87565704
ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 87565785
ethyl 3-[3-[[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 173108881
methyl 3-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate
CID 74020253
ethyl 5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 87567762

Frequently Asked Questions

What is the IUPAC name of S-[(3E)-3-(2-pyrazol-1-ylethylidene)piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid?
The IUPAC name of S-[(3E)-3-(2-pyrazol-1-ylethylidene)piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid (CID 87662817) is S-[(3E)-3-(2-pyrazol-1-ylethylidene)piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for S-[(3E)-3-(2-pyrazol-1-ylethylidene)piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid?
The canonical SMILES for S-[(3E)-3-(2-pyrazol-1-ylethylidene)piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid is CC(=O)SC1CCNC/C1=C\Cn1cccn1.O=C(O)C(F)(F)F.
What is the InChIKey of S-[(3E)-3-(2-pyrazol-1-ylethylidene)piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid?
The InChIKey is STAXCGWYYYPATQ-SODSUQDMSA-N. The full InChI is InChI=1S/C12H17N3OS.C2HF3O2/c1-10(16)17-12-3-6-13-9-11(12)4-8-15-7-2-5-14-15;3-2(4,5)1(6)7/h2,4-5,7,12-13H,3,6,8-9H2,1H3;(H,6,7)/b11-4+;.
What are the key properties of S-[(3E)-3-(2-pyrazol-1-ylethylidene)piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid?
S-[(3E)-3-(2-pyrazol-1-ylethylidene)piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid has a molecular weight of 365.38 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3E)-3-(2-pyrazol-1-ylethylidene)piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87662817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).