S-(1-formylpiperidin-3-yl) ethanethioate

C8H13NO2S — CID 14456901

IUPACS-(1-formylpiperidin-3-yl) ethanethioate
SMILESCC(=O)SC1CCCN(C=O)C1
InChIInChI=1S/C8H13NO2S/c1-7(11)12-8-3-2-4-9(5-8)6-10/h6,8H,2-5H2,1H3
InChIKeySFSGPEQGAOYYDP-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.89
Rot. Bonds2

About S-(1-formylpiperidin-3-yl) ethanethioate

S-(1-formylpiperidin-3-yl) ethanethioate (PubChem CID 14456901) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is S-(1-formylpiperidin-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(1-formylpiperidin-3-yl) ethanethioate
PubChem CID14456901
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC NameS-(1-formylpiperidin-3-yl) ethanethioate
SMILESCC(=O)SC1CCCN(C=O)C1
InChIInChI=1S/C8H13NO2S/c1-7(11)12-8-3-2-4-9(5-8)6-10/h6,8H,2-5H2,1H3
InChIKeySFSGPEQGAOYYDP-UHFFFAOYSA-N
XLogP0.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(1-methylpiperidin-3-yl) ethanethioate
CID 102537393
S-cyclobutyl ethanethioate
CID 91113271
4-acetylsulfanylpiperidine-1-carboxylic acid
CID 23448271
(3R)-1-formylpyrrolidine-3-carboxylic acid
CID 90895028
methyl N-(1-formylpiperidin-3-yl)carbamate
CID 145026551
piperidine-1,3-dicarbaldehyde
CID 143116896
1-formyl-N-methylpyrrolidine-3-carboxamide
CID 87281380
tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate
CID 59560788
CID 143964193
CID 143964193
S-(4-hydroxycyclohexyl) ethanethioate
CID 97349473
S-(3,3-dideuteriocyclobutyl) ethanethioate
CID 168956723
3-hydroxypyrrolidine-1-carbaldehyde
CID 14456871

Frequently Asked Questions

What is the IUPAC name of S-(1-formylpiperidin-3-yl) ethanethioate?
The IUPAC name of S-(1-formylpiperidin-3-yl) ethanethioate (CID 14456901) is S-(1-formylpiperidin-3-yl) ethanethioate.
What is the SMILES notation for S-(1-formylpiperidin-3-yl) ethanethioate?
The canonical SMILES for S-(1-formylpiperidin-3-yl) ethanethioate is CC(=O)SC1CCCN(C=O)C1.
What is the InChIKey of S-(1-formylpiperidin-3-yl) ethanethioate?
The InChIKey is SFSGPEQGAOYYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-7(11)12-8-3-2-4-9(5-8)6-10/h6,8H,2-5H2,1H3.
What are the key properties of S-(1-formylpiperidin-3-yl) ethanethioate?
S-(1-formylpiperidin-3-yl) ethanethioate has a molecular weight of 187.26 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-formylpiperidin-3-yl) ethanethioate is sourced from PubChem (CID 14456901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).