(2-ethoxyphenyl)-pyrrolidin-1-ylmethanethione

C13H17NOS — CID 1242794

IUPAC(2-ethoxyphenyl)-pyrrolidin-1-ylmethanethione
SMILESCCOc1ccccc1C(=S)N1CCCC1
InChIInChI=1S/C13H17NOS/c1-2-15-12-8-4-3-7-11(12)13(16)14-9-5-6-10-14/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyGQVHGCAXSQVWKK-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.86
Rot. Bonds3

About (2-ethoxyphenyl)-pyrrolidin-1-ylmethanethione

(2-ethoxyphenyl)-pyrrolidin-1-ylmethanethione (PubChem CID 1242794) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is (2-ethoxyphenyl)-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name(2-ethoxyphenyl)-pyrrolidin-1-ylmethanethione
PubChem CID1242794
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name(2-ethoxyphenyl)-pyrrolidin-1-ylmethanethione
SMILESCCOc1ccccc1C(=S)N1CCCC1
InChIInChI=1S/C13H17NOS/c1-2-15-12-8-4-3-7-11(12)13(16)14-9-5-6-10-14/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyGQVHGCAXSQVWKK-UHFFFAOYSA-N
XLogP2.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-pyrrolidin-1-ylmethanethione?
The IUPAC name of (2-ethoxyphenyl)-pyrrolidin-1-ylmethanethione (CID 1242794) is (2-ethoxyphenyl)-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for (2-ethoxyphenyl)-pyrrolidin-1-ylmethanethione?
The canonical SMILES for (2-ethoxyphenyl)-pyrrolidin-1-ylmethanethione is CCOc1ccccc1C(=S)N1CCCC1.
What is the InChIKey of (2-ethoxyphenyl)-pyrrolidin-1-ylmethanethione?
The InChIKey is GQVHGCAXSQVWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-2-15-12-8-4-3-7-11(12)13(16)14-9-5-6-10-14/h3-4,7-8H,2,5-6,9-10H2,1H3.
What are the key properties of (2-ethoxyphenyl)-pyrrolidin-1-ylmethanethione?
(2-ethoxyphenyl)-pyrrolidin-1-ylmethanethione has a molecular weight of 235.35 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 1242794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).