6-(butoxymethyl)-4-phenylthiomorpholin-3-one

C15H21NO2S — CID 2953171

IUPAC6-(butoxymethyl)-4-phenylthiomorpholin-3-one
SMILESCCCCOCC1CN(c2ccccc2)C(=O)CS1
InChIInChI=1S/C15H21NO2S/c1-2-3-9-18-11-14-10-16(15(17)12-19-14)13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3
InChIKeyPIQGPUBCFQPQIT-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.95
Rot. Bonds6

About 6-(butoxymethyl)-4-phenylthiomorpholin-3-one

6-(butoxymethyl)-4-phenylthiomorpholin-3-one (PubChem CID 2953171) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 6-(butoxymethyl)-4-phenylthiomorpholin-3-one.

Molecular Properties

Compound Name6-(butoxymethyl)-4-phenylthiomorpholin-3-one
PubChem CID2953171
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name6-(butoxymethyl)-4-phenylthiomorpholin-3-one
SMILESCCCCOCC1CN(c2ccccc2)C(=O)CS1
InChIInChI=1S/C15H21NO2S/c1-2-3-9-18-11-14-10-16(15(17)12-19-14)13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3
InChIKeyPIQGPUBCFQPQIT-UHFFFAOYSA-N
XLogP2.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
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 6-(butoxymethyl)-4-phenylthiomorpholin-3-one?
The IUPAC name of 6-(butoxymethyl)-4-phenylthiomorpholin-3-one (CID 2953171) is 6-(butoxymethyl)-4-phenylthiomorpholin-3-one.
What is the SMILES notation for 6-(butoxymethyl)-4-phenylthiomorpholin-3-one?
The canonical SMILES for 6-(butoxymethyl)-4-phenylthiomorpholin-3-one is CCCCOCC1CN(c2ccccc2)C(=O)CS1.
What is the InChIKey of 6-(butoxymethyl)-4-phenylthiomorpholin-3-one?
The InChIKey is PIQGPUBCFQPQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-2-3-9-18-11-14-10-16(15(17)12-19-14)13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3.
What are the key properties of 6-(butoxymethyl)-4-phenylthiomorpholin-3-one?
6-(butoxymethyl)-4-phenylthiomorpholin-3-one has a molecular weight of 279.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butoxymethyl)-4-phenylthiomorpholin-3-one is sourced from PubChem (CID 2953171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).