4-phenoxypyrrolidine-3-thiol

C10H13NOS — CID 130451524

IUPAC4-phenoxypyrrolidine-3-thiol
SMILESSC1CNCC1Oc1ccccc1
InChIInChI=1S/C10H13NOS/c13-10-7-11-6-9(10)12-8-4-2-1-3-5-8/h1-5,9-11,13H,6-7H2
InChIKeyKGQVWYNSPMSWIA-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.34
Rot. Bonds2

About 4-phenoxypyrrolidine-3-thiol

4-phenoxypyrrolidine-3-thiol (PubChem CID 130451524) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is 4-phenoxypyrrolidine-3-thiol.

Molecular Properties

Compound Name4-phenoxypyrrolidine-3-thiol
PubChem CID130451524
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name4-phenoxypyrrolidine-3-thiol
SMILESSC1CNCC1Oc1ccccc1
InChIInChI=1S/C10H13NOS/c13-10-7-11-6-9(10)12-8-4-2-1-3-5-8/h1-5,9-11,13H,6-7H2
InChIKeyKGQVWYNSPMSWIA-UHFFFAOYSA-N
XLogP1.34
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenoxypyrrolidine-3-thiol?
The IUPAC name of 4-phenoxypyrrolidine-3-thiol (CID 130451524) is 4-phenoxypyrrolidine-3-thiol.
What is the SMILES notation for 4-phenoxypyrrolidine-3-thiol?
The canonical SMILES for 4-phenoxypyrrolidine-3-thiol is SC1CNCC1Oc1ccccc1.
What is the InChIKey of 4-phenoxypyrrolidine-3-thiol?
The InChIKey is KGQVWYNSPMSWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c13-10-7-11-6-9(10)12-8-4-2-1-3-5-8/h1-5,9-11,13H,6-7H2.
What are the key properties of 4-phenoxypyrrolidine-3-thiol?
4-phenoxypyrrolidine-3-thiol has a molecular weight of 195.29 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxypyrrolidine-3-thiol is sourced from PubChem (CID 130451524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).