4-acetylsulfanylpiperidine-1-carboxylic acid

C8H13NO3S — CID 23448271

IUPAC4-acetylsulfanylpiperidine-1-carboxylic acid
SMILESCC(=O)SC1CCN(C(=O)O)CC1
InChIInChI=1S/C8H13NO3S/c1-6(10)13-7-2-4-9(5-3-7)8(11)12/h7H,2-5H2,1H3,(H,11,12)
InChIKeyITNYAUZZLZURCE-UHFFFAOYSA-N
MW203.26 g/mol
LogP1.41
Rot. Bonds1

About 4-acetylsulfanylpiperidine-1-carboxylic acid

4-acetylsulfanylpiperidine-1-carboxylic acid (PubChem CID 23448271) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 4-acetylsulfanylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-acetylsulfanylpiperidine-1-carboxylic acid
PubChem CID23448271
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name4-acetylsulfanylpiperidine-1-carboxylic acid
SMILESCC(=O)SC1CCN(C(=O)O)CC1
InChIInChI=1S/C8H13NO3S/c1-6(10)13-7-2-4-9(5-3-7)8(11)12/h7H,2-5H2,1H3,(H,11,12)
InChIKeyITNYAUZZLZURCE-UHFFFAOYSA-N
XLogP1.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-((2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl)thio)acetic acid
CID 2936623
[2-(4-Methyl-piperidin-1-yl)-2-oxo-ethylsulfanyl]-acetic acid
CID 822173
2-[[2-Oxo-2-(1-piperidinyl)ethyl]thio]acetic acid
CID 822179
2-({1-[(Tert-butoxy)carbonyl]piperidin-4-yl}sulfanyl)acetic acid
CID 75481326
4-(2,2,2-Trifluoroethylsulfanyl)piperidine-1-carboxylic acid
CID 87158909
(3R,4S)-4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid
CID 138697254
(3S,4R)-4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid
CID 138697255
4-Acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid
CID 138697258
(3R,4S)-3-fluoro-4-methylsulfanylpiperidine-1-carboxylic acid
CID 141406616
Fluoro 4-methylsulfanylpiperidine-1-carboxylate
CID 174867067
2-{[1-(2,2,2-Trifluoroacetyl)piperidin-4-yl]sulfanyl}acetic acid
CID 165919404
S-(1-formylpiperidin-3-yl) ethanethioate
CID 14456901

Frequently Asked Questions

What is the IUPAC name of 4-acetylsulfanylpiperidine-1-carboxylic acid?
The IUPAC name of 4-acetylsulfanylpiperidine-1-carboxylic acid (CID 23448271) is 4-acetylsulfanylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-acetylsulfanylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-acetylsulfanylpiperidine-1-carboxylic acid is CC(=O)SC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-acetylsulfanylpiperidine-1-carboxylic acid?
The InChIKey is ITNYAUZZLZURCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-6(10)13-7-2-4-9(5-3-7)8(11)12/h7H,2-5H2,1H3,(H,11,12).
What are the key properties of 4-acetylsulfanylpiperidine-1-carboxylic acid?
4-acetylsulfanylpiperidine-1-carboxylic acid has a molecular weight of 203.26 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylsulfanylpiperidine-1-carboxylic acid is sourced from PubChem (CID 23448271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).