S-pyrazolidin-4-yl ethanethioate

C5H10N2OS — CID 14796719

IUPACS-pyrazolidin-4-yl ethanethioate
SMILESCC(=O)SC1CNNC1
InChIInChI=1S/C5H10N2OS/c1-4(8)9-5-2-6-7-3-5/h5-7H,2-3H2,1H3
InChIKeyOJGPCGFUMJRNBB-UHFFFAOYSA-N
MW146.22 g/mol
LogP-0.26
Rot. Bonds1

About S-pyrazolidin-4-yl ethanethioate

S-pyrazolidin-4-yl ethanethioate (PubChem CID 14796719) has the molecular formula C5H10N2OS and a molecular weight of 146.22 g/mol. Its IUPAC name is S-pyrazolidin-4-yl ethanethioate.

Molecular Properties

Compound NameS-pyrazolidin-4-yl ethanethioate
PubChem CID14796719
Molecular FormulaC5H10N2OS
Molecular Weight146.22 g/mol
Exact Mass146.05
IUPAC NameS-pyrazolidin-4-yl ethanethioate
SMILESCC(=O)SC1CNNC1
InChIInChI=1S/C5H10N2OS/c1-4(8)9-5-2-6-7-3-5/h5-7H,2-3H2,1H3
InChIKeyOJGPCGFUMJRNBB-UHFFFAOYSA-N
XLogP-0.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.22
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[(3S)-5-oxopyrrolidin-3-yl] ethanethioate
CID 10534964
S-cyclobutyl ethanethioate
CID 91113271
S-(3,3-dideuteriocyclobutyl) ethanethioate
CID 168956723
S-(4-hydroxycyclohexyl) ethanethioate
CID 97349473
methyl (2S,4S)-4-acetylsulfanylpyrrolidine-2-carboxylate
CID 10686952
3-acetylsulfanylazetidine-1-sulfinate
CID 90709049
4-acetylsulfanylpiperidine-1-carboxylic acid
CID 23448271
S-(1,5-dimethylpyrrolidin-3-yl) ethanethioate
CID 142141198
S-(1-methylpiperidin-3-yl) ethanethioate
CID 102537393
5-acetylsulfanylthiane-3-carboxylic acid
CID 139880204
S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate
CID 11074432
S-[1-(4-acetylpiperazine-1-carbonyl)azetidin-3-yl] ethanethioate;1-piperazin-1-ylethanone
CID 160844341

Frequently Asked Questions

What is the IUPAC name of S-pyrazolidin-4-yl ethanethioate?
The IUPAC name of S-pyrazolidin-4-yl ethanethioate (CID 14796719) is S-pyrazolidin-4-yl ethanethioate.
What is the SMILES notation for S-pyrazolidin-4-yl ethanethioate?
The canonical SMILES for S-pyrazolidin-4-yl ethanethioate is CC(=O)SC1CNNC1.
What is the InChIKey of S-pyrazolidin-4-yl ethanethioate?
The InChIKey is OJGPCGFUMJRNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2OS/c1-4(8)9-5-2-6-7-3-5/h5-7H,2-3H2,1H3.
What are the key properties of S-pyrazolidin-4-yl ethanethioate?
S-pyrazolidin-4-yl ethanethioate has a molecular weight of 146.22 g/mol, XLogP of -0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyrazolidin-4-yl ethanethioate is sourced from PubChem (CID 14796719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).