(3-ethynylpiperidin-3-yl) 2-sulfanylpropanoate

C10H15NO2S — CID 168757866

IUPAC(3-ethynylpiperidin-3-yl) 2-sulfanylpropanoate
SMILESC#CC1(OC(=O)C(C)S)CCCNC1
InChIInChI=1S/C10H15NO2S/c1-3-10(5-4-6-11-7-10)13-9(12)8(2)14/h1,8,11,14H,4-7H2,2H3
InChIKeyYQRBUWIAEOOJRT-UHFFFAOYSA-N
MW213.30 g/mol
LogP0.60
Rot. Bonds2

About (3-ethynylpiperidin-3-yl) 2-sulfanylpropanoate

(3-ethynylpiperidin-3-yl) 2-sulfanylpropanoate (PubChem CID 168757866) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is (3-ethynylpiperidin-3-yl) 2-sulfanylpropanoate.

Molecular Properties

Compound Name(3-ethynylpiperidin-3-yl) 2-sulfanylpropanoate
PubChem CID168757866
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name(3-ethynylpiperidin-3-yl) 2-sulfanylpropanoate
SMILESC#CC1(OC(=O)C(C)S)CCCNC1
InChIInChI=1S/C10H15NO2S/c1-3-10(5-4-6-11-7-10)13-9(12)8(2)14/h1,8,11,14H,4-7H2,2H3
InChIKeyYQRBUWIAEOOJRT-UHFFFAOYSA-N
XLogP0.60
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(1-ethynylcyclohexyl) butanedioate
CID 169227439
2-methylpropyl 3-ethylpiperidine-3-carboxylate
CID 63137680
methyl 2-(1-ethynylcyclopentyl)oxyacetate
CID 18000984
(1,4-dimethylpiperidin-1-ium-4-yl) 2-sulfanylpropanoate
CID 168758117
2,3-dimethyl-1-(3-methylpiperidin-3-yl)butan-1-one
CID 130729788
3-fluoro-N-propan-2-ylpiperidine-3-carboxamide
CID 84719189
methyl (3R)-3-hydroxypiperidine-3-carboxylate
CID 86334558
1-(3-methoxypiperidin-3-yl)ethanone
CID 165465441
methyl (3S)-3-methylpiperidine-3-carboxylate
CID 52644166
1-(3-propylpiperidin-3-yl)but-3-yn-1-one
CID 116569591
2-methyl-1-(3-methylpyrrolidin-3-yl)propan-1-one
CID 116569850
(1-ethynylcyclohexyl) N-ethenylcarbamate
CID 45091878

Frequently Asked Questions

What is the IUPAC name of (3-ethynylpiperidin-3-yl) 2-sulfanylpropanoate?
The IUPAC name of (3-ethynylpiperidin-3-yl) 2-sulfanylpropanoate (CID 168757866) is (3-ethynylpiperidin-3-yl) 2-sulfanylpropanoate.
What is the SMILES notation for (3-ethynylpiperidin-3-yl) 2-sulfanylpropanoate?
The canonical SMILES for (3-ethynylpiperidin-3-yl) 2-sulfanylpropanoate is C#CC1(OC(=O)C(C)S)CCCNC1.
What is the InChIKey of (3-ethynylpiperidin-3-yl) 2-sulfanylpropanoate?
The InChIKey is YQRBUWIAEOOJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-3-10(5-4-6-11-7-10)13-9(12)8(2)14/h1,8,11,14H,4-7H2,2H3.
What are the key properties of (3-ethynylpiperidin-3-yl) 2-sulfanylpropanoate?
(3-ethynylpiperidin-3-yl) 2-sulfanylpropanoate has a molecular weight of 213.30 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynylpiperidin-3-yl) 2-sulfanylpropanoate is sourced from PubChem (CID 168757866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).