3-ethoxy-5-(3-methylthiomorpholin-4-yl)aniline

C13H20N2OS — CID 80736092

IUPAC3-ethoxy-5-(3-methylthiomorpholin-4-yl)aniline
SMILESCCOc1cc(N)cc(N2CCSCC2C)c1
InChIInChI=1S/C13H20N2OS/c1-3-16-13-7-11(14)6-12(8-13)15-4-5-17-9-10(15)2/h6-8,10H,3-5,9,14H2,1-2H3
InChIKeyKCBVYHABEFNECW-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.61
Rot. Bonds3

About 3-ethoxy-5-(3-methylthiomorpholin-4-yl)aniline

3-ethoxy-5-(3-methylthiomorpholin-4-yl)aniline (PubChem CID 80736092) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-ethoxy-5-(3-methylthiomorpholin-4-yl)aniline.

Molecular Properties

Compound Name3-ethoxy-5-(3-methylthiomorpholin-4-yl)aniline
PubChem CID80736092
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name3-ethoxy-5-(3-methylthiomorpholin-4-yl)aniline
SMILESCCOc1cc(N)cc(N2CCSCC2C)c1
InChIInChI=1S/C13H20N2OS/c1-3-16-13-7-11(14)6-12(8-13)15-4-5-17-9-10(15)2/h6-8,10H,3-5,9,14H2,1-2H3
InChIKeyKCBVYHABEFNECW-UHFFFAOYSA-N
XLogP2.61
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.61
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 3-ethoxy-5-(3-methylthiomorpholin-4-yl)aniline?
The IUPAC name of 3-ethoxy-5-(3-methylthiomorpholin-4-yl)aniline (CID 80736092) is 3-ethoxy-5-(3-methylthiomorpholin-4-yl)aniline.
What is the SMILES notation for 3-ethoxy-5-(3-methylthiomorpholin-4-yl)aniline?
The canonical SMILES for 3-ethoxy-5-(3-methylthiomorpholin-4-yl)aniline is CCOc1cc(N)cc(N2CCSCC2C)c1.
What is the InChIKey of 3-ethoxy-5-(3-methylthiomorpholin-4-yl)aniline?
The InChIKey is KCBVYHABEFNECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-16-13-7-11(14)6-12(8-13)15-4-5-17-9-10(15)2/h6-8,10H,3-5,9,14H2,1-2H3.
What are the key properties of 3-ethoxy-5-(3-methylthiomorpholin-4-yl)aniline?
3-ethoxy-5-(3-methylthiomorpholin-4-yl)aniline has a molecular weight of 252.38 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-(3-methylthiomorpholin-4-yl)aniline is sourced from PubChem (CID 80736092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).