S-[(3S)-pyrrolidin-3-yl] ethanethioate

C6H11NOS — CID 55299901

IUPACS-[(3S)-pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CCNC1
InChIInChI=1S/C6H11NOS/c1-5(8)9-6-2-3-7-4-6/h6-7H,2-4H2,1H3/t6-/m0/s1
InChIKeyAFYIEXRJEABQPF-LURJTMIESA-N
MW145.23 g/mol
LogP0.63
Rot. Bonds1

About S-[(3S)-pyrrolidin-3-yl] ethanethioate

S-[(3S)-pyrrolidin-3-yl] ethanethioate (PubChem CID 55299901) has the molecular formula C6H11NOS and a molecular weight of 145.23 g/mol. Its IUPAC name is S-[(3S)-pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3S)-pyrrolidin-3-yl] ethanethioate
PubChem CID55299901
Molecular FormulaC6H11NOS
Molecular Weight145.23 g/mol
Exact Mass145.06
IUPAC NameS-[(3S)-pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CCNC1
InChIInChI=1S/C6H11NOS/c1-5(8)9-6-2-3-7-4-6/h6-7H,2-4H2,1H3/t6-/m0/s1
InChIKeyAFYIEXRJEABQPF-LURJTMIESA-N
XLogP0.63
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 ≤ 50.63
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-[(3S)-pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[(3S)-pyrrolidin-3-yl] ethanethioate (CID 55299901) is S-[(3S)-pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[(3S)-pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[(3S)-pyrrolidin-3-yl] ethanethioate is CC(=O)S[C@H]1CCNC1.
What is the InChIKey of S-[(3S)-pyrrolidin-3-yl] ethanethioate?
The InChIKey is AFYIEXRJEABQPF-LURJTMIESA-N. The full InChI is InChI=1S/C6H11NOS/c1-5(8)9-6-2-3-7-4-6/h6-7H,2-4H2,1H3/t6-/m0/s1.
What are the key properties of S-[(3S)-pyrrolidin-3-yl] ethanethioate?
S-[(3S)-pyrrolidin-3-yl] ethanethioate has a molecular weight of 145.23 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S)-pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 55299901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).