S-[(3E)-3-(1,2-oxazol-3-ylmethylidene)piperidin-4-yl] ethanethioate

C11H14N2O2S — CID 87565889

IUPACS-[(3E)-3-(1,2-oxazol-3-ylmethylidene)piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCNC/C1=C\c1ccon1
InChIInChI=1S/C11H14N2O2S/c1-8(14)16-11-2-4-12-7-9(11)6-10-3-5-15-13-10/h3,5-6,11-12H,2,4,7H2,1H3/b9-6+
InChIKeyHDRDLEXLGSUYJZ-RMKNXTFCSA-N
MW238.31 g/mol
LogP1.70
Rot. Bonds2

About S-[(3E)-3-(1,2-oxazol-3-ylmethylidene)piperidin-4-yl] ethanethioate

S-[(3E)-3-(1,2-oxazol-3-ylmethylidene)piperidin-4-yl] ethanethioate (PubChem CID 87565889) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is S-[(3E)-3-(1,2-oxazol-3-ylmethylidene)piperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3E)-3-(1,2-oxazol-3-ylmethylidene)piperidin-4-yl] ethanethioate
PubChem CID87565889
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC NameS-[(3E)-3-(1,2-oxazol-3-ylmethylidene)piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCNC/C1=C\c1ccon1
InChIInChI=1S/C11H14N2O2S/c1-8(14)16-11-2-4-12-7-9(11)6-10-3-5-15-13-10/h3,5-6,11-12H,2,4,7H2,1H3/b9-6+
InChIKeyHDRDLEXLGSUYJZ-RMKNXTFCSA-N
XLogP1.70
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate
CID 173109103
S-[(3E)-3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
CID 87566911
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
S-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
CID 87566913
S-[(3E)-3-(2-pyrazol-1-ylethylidene)piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
CID 87662817
(3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride
CID 157142742
ethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid
CID 23138653
S-[(3S)-2-oxopyrrolidin-3-yl] ethanethioate
CID 57017491
ethyl 2-[1-[(2Z)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate;2,2,2-trifluoroacetic acid
CID 87662638
S-[(3S)-2-sulfanylidenepyrrolidin-3-yl] ethanethioate
CID 57090158
tert-butyl (2Z)-2-[4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetate
CID 169069153

Frequently Asked Questions

What is the IUPAC name of S-[(3E)-3-(1,2-oxazol-3-ylmethylidene)piperidin-4-yl] ethanethioate?
The IUPAC name of S-[(3E)-3-(1,2-oxazol-3-ylmethylidene)piperidin-4-yl] ethanethioate (CID 87565889) is S-[(3E)-3-(1,2-oxazol-3-ylmethylidene)piperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[(3E)-3-(1,2-oxazol-3-ylmethylidene)piperidin-4-yl] ethanethioate?
The canonical SMILES for S-[(3E)-3-(1,2-oxazol-3-ylmethylidene)piperidin-4-yl] ethanethioate is CC(=O)SC1CCNC/C1=C\c1ccon1.
What is the InChIKey of S-[(3E)-3-(1,2-oxazol-3-ylmethylidene)piperidin-4-yl] ethanethioate?
The InChIKey is HDRDLEXLGSUYJZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-8(14)16-11-2-4-12-7-9(11)6-10-3-5-15-13-10/h3,5-6,11-12H,2,4,7H2,1H3/b9-6+.
What are the key properties of S-[(3E)-3-(1,2-oxazol-3-ylmethylidene)piperidin-4-yl] ethanethioate?
S-[(3E)-3-(1,2-oxazol-3-ylmethylidene)piperidin-4-yl] ethanethioate has a molecular weight of 238.31 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3E)-3-(1,2-oxazol-3-ylmethylidene)piperidin-4-yl] ethanethioate is sourced from PubChem (CID 87565889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).