4-[2-(3-ethoxy-3-methylbutyl)sulfanylethyl]morpholine

C13H27NO2S — CID 167018730

IUPAC4-[2-(3-ethoxy-3-methylbutyl)sulfanylethyl]morpholine
SMILESCCOC(C)(C)CCSCCN1CCOCC1
InChIInChI=1S/C13H27NO2S/c1-4-16-13(2,3)5-11-17-12-8-14-6-9-15-10-7-14/h4-12H2,1-3H3
InChIKeyXOCMYJOWNHRMKI-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.26
Rot. Bonds8

About 4-[2-(3-ethoxy-3-methylbutyl)sulfanylethyl]morpholine

4-[2-(3-ethoxy-3-methylbutyl)sulfanylethyl]morpholine (PubChem CID 167018730) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is 4-[2-(3-ethoxy-3-methylbutyl)sulfanylethyl]morpholine.

Molecular Properties

Compound Name4-[2-(3-ethoxy-3-methylbutyl)sulfanylethyl]morpholine
PubChem CID167018730
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Name4-[2-(3-ethoxy-3-methylbutyl)sulfanylethyl]morpholine
SMILESCCOC(C)(C)CCSCCN1CCOCC1
InChIInChI=1S/C13H27NO2S/c1-4-16-13(2,3)5-11-17-12-8-14-6-9-15-10-7-14/h4-12H2,1-3H3
InChIKeyXOCMYJOWNHRMKI-UHFFFAOYSA-N
XLogP2.26
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[2-(3-ethoxy-3-methylbutyl)sulfanylethyl]morpholine?
The IUPAC name of 4-[2-(3-ethoxy-3-methylbutyl)sulfanylethyl]morpholine (CID 167018730) is 4-[2-(3-ethoxy-3-methylbutyl)sulfanylethyl]morpholine.
What is the SMILES notation for 4-[2-(3-ethoxy-3-methylbutyl)sulfanylethyl]morpholine?
The canonical SMILES for 4-[2-(3-ethoxy-3-methylbutyl)sulfanylethyl]morpholine is CCOC(C)(C)CCSCCN1CCOCC1.
What is the InChIKey of 4-[2-(3-ethoxy-3-methylbutyl)sulfanylethyl]morpholine?
The InChIKey is XOCMYJOWNHRMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-4-16-13(2,3)5-11-17-12-8-14-6-9-15-10-7-14/h4-12H2,1-3H3.
What are the key properties of 4-[2-(3-ethoxy-3-methylbutyl)sulfanylethyl]morpholine?
4-[2-(3-ethoxy-3-methylbutyl)sulfanylethyl]morpholine has a molecular weight of 261.43 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethoxy-3-methylbutyl)sulfanylethyl]morpholine is sourced from PubChem (CID 167018730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).