4-ethoxy-3-(thiomorpholin-4-ylmethyl)aniline

C13H20N2OS — CID 43259646

IUPAC4-ethoxy-3-(thiomorpholin-4-ylmethyl)aniline
SMILESCCOc1ccc(N)cc1CN1CCSCC1
InChIInChI=1S/C13H20N2OS/c1-2-16-13-4-3-12(14)9-11(13)10-15-5-7-17-8-6-15/h3-4,9H,2,5-8,10,14H2,1H3
InChIKeyVUPDJZBTNRBZSC-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.22
Rot. Bonds4

About 4-ethoxy-3-(thiomorpholin-4-ylmethyl)aniline

4-ethoxy-3-(thiomorpholin-4-ylmethyl)aniline (PubChem CID 43259646) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-ethoxy-3-(thiomorpholin-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-ethoxy-3-(thiomorpholin-4-ylmethyl)aniline
PubChem CID43259646
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name4-ethoxy-3-(thiomorpholin-4-ylmethyl)aniline
SMILESCCOc1ccc(N)cc1CN1CCSCC1
InChIInChI=1S/C13H20N2OS/c1-2-16-13-4-3-12(14)9-11(13)10-15-5-7-17-8-6-15/h3-4,9H,2,5-8,10,14H2,1H3
InChIKeyVUPDJZBTNRBZSC-UHFFFAOYSA-N
XLogP2.22
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-(thiomorpholin-4-ylmethyl)aniline?
The IUPAC name of 4-ethoxy-3-(thiomorpholin-4-ylmethyl)aniline (CID 43259646) is 4-ethoxy-3-(thiomorpholin-4-ylmethyl)aniline.
What is the SMILES notation for 4-ethoxy-3-(thiomorpholin-4-ylmethyl)aniline?
The canonical SMILES for 4-ethoxy-3-(thiomorpholin-4-ylmethyl)aniline is CCOc1ccc(N)cc1CN1CCSCC1.
What is the InChIKey of 4-ethoxy-3-(thiomorpholin-4-ylmethyl)aniline?
The InChIKey is VUPDJZBTNRBZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-2-16-13-4-3-12(14)9-11(13)10-15-5-7-17-8-6-15/h3-4,9H,2,5-8,10,14H2,1H3.
What are the key properties of 4-ethoxy-3-(thiomorpholin-4-ylmethyl)aniline?
4-ethoxy-3-(thiomorpholin-4-ylmethyl)aniline has a molecular weight of 252.38 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(thiomorpholin-4-ylmethyl)aniline is sourced from PubChem (CID 43259646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).