S-(2-piperidin-1-ium-4-ylethyl) ethanethioate

C9H18NOS+ — CID 58707539

IUPACS-(2-piperidin-1-ium-4-ylethyl) ethanethioate
SMILESCC(=O)SCCC1CC[NH2+]CC1
InChIInChI=1S/C9H17NOS/c1-8(11)12-7-4-9-2-5-10-6-3-9/h9-10H,2-7H2,1H3/p+1
InChIKeyYLOHGWHGQVXMKN-UHFFFAOYSA-O
MW188.32 g/mol
LogP0.63
Rot. Bonds3

About S-(2-piperidin-1-ium-4-ylethyl) ethanethioate

S-(2-piperidin-1-ium-4-ylethyl) ethanethioate (PubChem CID 58707539) has the molecular formula C9H18NOS+ and a molecular weight of 188.32 g/mol. Its IUPAC name is S-(2-piperidin-1-ium-4-ylethyl) ethanethioate.

Molecular Properties

Compound NameS-(2-piperidin-1-ium-4-ylethyl) ethanethioate
PubChem CID58707539
Molecular FormulaC9H18NOS+
Molecular Weight188.32 g/mol
Exact Mass188.11
IUPAC NameS-(2-piperidin-1-ium-4-ylethyl) ethanethioate
SMILESCC(=O)SCCC1CC[NH2+]CC1
InChIInChI=1S/C9H17NOS/c1-8(11)12-7-4-9-2-5-10-6-3-9/h9-10H,2-7H2,1H3/p+1
InChIKeyYLOHGWHGQVXMKN-UHFFFAOYSA-O
XLogP0.63
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.32
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-((Ethylsulfanyl)methyl)piperidine hydrochloride
CID 72716513
1-Methylpiperidin-4-ylmethyl acetyl sulfide
CID 46909496
S-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl] ethanethioate
CID 46909497
1,1-Dimethyl-4-acetylthiomethylpiperidinium iodide
CID 124203927
4-[(Ethylsulfanyl)methyl]piperidine
CID 61683930
4-[1-(2-Fluoroethylsulfanyl)ethyl]piperidine
CID 84020068
4-(Acetylthio)piperidine hydrochloride
CID 18363290
1-(Piperidin-4-ylsulfanyl)ethan-1-one
CID 18363291
1-Piperidin-4-ylsulfanylpropan-2-one
CID 19936634
S-(piperidin-4-ylmethyl) ethanethioate
CID 20140797
N,N-diethyl-2-(piperidin-4-ylmethylsulfanyl)ethanamine
CID 20295338
2-(Piperidin-4-ylmethylsulfanyl)ethanol
CID 20295340

Frequently Asked Questions

What is the IUPAC name of S-(2-piperidin-1-ium-4-ylethyl) ethanethioate?
The IUPAC name of S-(2-piperidin-1-ium-4-ylethyl) ethanethioate (CID 58707539) is S-(2-piperidin-1-ium-4-ylethyl) ethanethioate.
What is the SMILES notation for S-(2-piperidin-1-ium-4-ylethyl) ethanethioate?
The canonical SMILES for S-(2-piperidin-1-ium-4-ylethyl) ethanethioate is CC(=O)SCCC1CC[NH2+]CC1.
What is the InChIKey of S-(2-piperidin-1-ium-4-ylethyl) ethanethioate?
The InChIKey is YLOHGWHGQVXMKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NOS/c1-8(11)12-7-4-9-2-5-10-6-3-9/h9-10H,2-7H2,1H3/p+1.
What are the key properties of S-(2-piperidin-1-ium-4-ylethyl) ethanethioate?
S-(2-piperidin-1-ium-4-ylethyl) ethanethioate has a molecular weight of 188.32 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-piperidin-1-ium-4-ylethyl) ethanethioate is sourced from PubChem (CID 58707539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).