S-pyrrolidin-2-yl ethanethioate

C6H11NOS — CID 141117687

IUPACS-pyrrolidin-2-yl ethanethioate
SMILESCC(=O)SC1CCCN1
InChIInChI=1S/C6H11NOS/c1-5(8)9-6-3-2-4-7-6/h6-7H,2-4H2,1H3
InChIKeyFCSDMCONGDAIRC-UHFFFAOYSA-N
MW145.23 g/mol
LogP0.98
Rot. Bonds1

About S-pyrrolidin-2-yl ethanethioate

S-pyrrolidin-2-yl ethanethioate (PubChem CID 141117687) has the molecular formula C6H11NOS and a molecular weight of 145.23 g/mol. Its IUPAC name is S-pyrrolidin-2-yl ethanethioate.

Molecular Properties

Compound NameS-pyrrolidin-2-yl ethanethioate
PubChem CID141117687
Molecular FormulaC6H11NOS
Molecular Weight145.23 g/mol
Exact Mass145.06
IUPAC NameS-pyrrolidin-2-yl ethanethioate
SMILESCC(=O)SC1CCCN1
InChIInChI=1S/C6H11NOS/c1-5(8)9-6-3-2-4-7-6/h6-7H,2-4H2,1H3
InChIKeyFCSDMCONGDAIRC-UHFFFAOYSA-N
XLogP0.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-pyrrolidin-2-yl ethanethioate?
The IUPAC name of S-pyrrolidin-2-yl ethanethioate (CID 141117687) is S-pyrrolidin-2-yl ethanethioate.
What is the SMILES notation for S-pyrrolidin-2-yl ethanethioate?
The canonical SMILES for S-pyrrolidin-2-yl ethanethioate is CC(=O)SC1CCCN1.
What is the InChIKey of S-pyrrolidin-2-yl ethanethioate?
The InChIKey is FCSDMCONGDAIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS/c1-5(8)9-6-3-2-4-7-6/h6-7H,2-4H2,1H3.
What are the key properties of S-pyrrolidin-2-yl ethanethioate?
S-pyrrolidin-2-yl ethanethioate has a molecular weight of 145.23 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyrrolidin-2-yl ethanethioate is sourced from PubChem (CID 141117687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).