(3R,5R)-5-(2-ethoxyethyl)-N-propylthiolan-3-amine

C11H23NOS — CID 57096331

IUPAC(3R,5R)-5-(2-ethoxyethyl)-N-propylthiolan-3-amine
SMILESCCCN[C@H]1CS[C@@H](CCOCC)C1
InChIInChI=1S/C11H23NOS/c1-3-6-12-10-8-11(14-9-10)5-7-13-4-2/h10-12H,3-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyULZGWLJBFBQTGA-MNOVXSKESA-N
MW217.38 g/mol
LogP2.29
Rot. Bonds7

About (3R,5R)-5-(2-ethoxyethyl)-N-propylthiolan-3-amine

(3R,5R)-5-(2-ethoxyethyl)-N-propylthiolan-3-amine (PubChem CID 57096331) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is (3R,5R)-5-(2-ethoxyethyl)-N-propylthiolan-3-amine.

Molecular Properties

Compound Name(3R,5R)-5-(2-ethoxyethyl)-N-propylthiolan-3-amine
PubChem CID57096331
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name(3R,5R)-5-(2-ethoxyethyl)-N-propylthiolan-3-amine
SMILESCCCN[C@H]1CS[C@@H](CCOCC)C1
InChIInChI=1S/C11H23NOS/c1-3-6-12-10-8-11(14-9-10)5-7-13-4-2/h10-12H,3-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyULZGWLJBFBQTGA-MNOVXSKESA-N
XLogP2.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-(2-ethoxyethyl)-N-propylthiolan-3-amine?
The IUPAC name of (3R,5R)-5-(2-ethoxyethyl)-N-propylthiolan-3-amine (CID 57096331) is (3R,5R)-5-(2-ethoxyethyl)-N-propylthiolan-3-amine.
What is the SMILES notation for (3R,5R)-5-(2-ethoxyethyl)-N-propylthiolan-3-amine?
The canonical SMILES for (3R,5R)-5-(2-ethoxyethyl)-N-propylthiolan-3-amine is CCCN[C@H]1CS[C@@H](CCOCC)C1.
What is the InChIKey of (3R,5R)-5-(2-ethoxyethyl)-N-propylthiolan-3-amine?
The InChIKey is ULZGWLJBFBQTGA-MNOVXSKESA-N. The full InChI is InChI=1S/C11H23NOS/c1-3-6-12-10-8-11(14-9-10)5-7-13-4-2/h10-12H,3-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (3R,5R)-5-(2-ethoxyethyl)-N-propylthiolan-3-amine?
(3R,5R)-5-(2-ethoxyethyl)-N-propylthiolan-3-amine has a molecular weight of 217.38 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-(2-ethoxyethyl)-N-propylthiolan-3-amine is sourced from PubChem (CID 57096331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).