S-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate

C13H19N3O2S — CID 87568310

IUPACS-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCNC/C1=C\c1ccn(CCO)n1
InChIInChI=1S/C13H19N3O2S/c1-10(18)19-13-2-4-14-9-11(13)8-12-3-5-16(15-12)6-7-17/h3,5,8,13-14,17H,2,4,6-7,9H2,1H3/b11-8+
InChIKeyPSYXVCSJHXPCED-DHZHZOJOSA-N
MW281.38 g/mol
LogP0.90
Rot. Bonds4

About S-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate

S-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate (PubChem CID 87568310) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is S-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate
PubChem CID87568310
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC NameS-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCNC/C1=C\c1ccn(CCO)n1
InChIInChI=1S/C13H19N3O2S/c1-10(18)19-13-2-4-14-9-11(13)8-12-3-5-16(15-12)6-7-17/h3,5,8,13-14,17H,2,4,6-7,9H2,1H3/b11-8+
InChIKeyPSYXVCSJHXPCED-DHZHZOJOSA-N
XLogP0.90
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

racemic (E)-4-(acetylsulfanyl)-3-({1-[2-(ethoxycarbonyl)ethyl]-1H-pyrazol-3-yl}methylidene)piperidine hydrogen trifluoroacetate
CID 23138503
ethyl 4-[3-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;2,2,2-trifluoroacetic acid
CID 23138521
ethyl 2-[3-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 23138587
ethyl 2-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 23138928
S-[(3E)-3-[[1-(2-oxobutyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
CID 23138959
ethyl 5-[3-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]pyrazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid
CID 23139273
Ethyl 3-[3-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate;2,2,2-trifluoroacetic acid
CID 74020227
Ethyl 4-[3-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;2,2,2-trifluoroacetic acid
CID 74020238
Ethyl 2-[3-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 74020268
Ethyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 74020397
S-[3-[[1-(2-oxobutyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
CID 74020407
Ethyl 5-[3-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]pyrazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid
CID 74020501

Frequently Asked Questions

What is the IUPAC name of S-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate?
The IUPAC name of S-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate (CID 87568310) is S-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate?
The canonical SMILES for S-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate is CC(=O)SC1CCNC/C1=C\c1ccn(CCO)n1.
What is the InChIKey of S-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate?
The InChIKey is PSYXVCSJHXPCED-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-10(18)19-13-2-4-14-9-11(13)8-12-3-5-16(15-12)6-7-17/h3,5,8,13-14,17H,2,4,6-7,9H2,1H3/b11-8+.
What are the key properties of S-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate?
S-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate has a molecular weight of 281.38 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate is sourced from PubChem (CID 87568310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).