[(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate

C10H19NO2S — CID 175267538

IUPAC[(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC[C@H](S)C1
InChIInChI=1S/C10H19NO2S/c1-10(2,3)9(12)13-11-6-4-5-8(14)7-11/h8,14H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyZPUUZDXJKCNBCF-QMMMGPOBSA-N
MW217.33 g/mol
LogP1.88
Rot. Bonds1

About [(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate

[(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 175267538) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is [(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID175267538
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name[(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC[C@H](S)C1
InChIInChI=1S/C10H19NO2S/c1-10(2,3)9(12)13-11-6-4-5-8(14)7-11/h8,14H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyZPUUZDXJKCNBCF-QMMMGPOBSA-N
XLogP1.88
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174754591
[(3R)-3-fluoropyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174512176
[(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174712806
[(3R)-3-(fluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174835809
(4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174442879
(3-bromoazetidin-1-yl) 2,2-dimethylpropanoate
CID 174717988
(2-hydroxypyrrolidin-1-yl) 2,2-dimethylpropanoate
CID 130129550
[4-(iodomethyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174751295
(4-formylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174553162
[4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174448950
methyl 1-(2,2-dimethylpropanoyloxy)piperidine-4-carboxylate
CID 174789699
[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174815191

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate (CID 175267538) is [(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC[C@H](S)C1.
What is the InChIKey of [(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is ZPUUZDXJKCNBCF-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-10(2,3)9(12)13-11-6-4-5-8(14)7-11/h8,14H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of [(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate?
[(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 217.33 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 175267538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).