4-ethoxy-3-methyl-3-[2-(thiolan-3-ylamino)phenyl]butanal

C17H25NO2S — CID 172833567

IUPAC4-ethoxy-3-methyl-3-[2-(thiolan-3-ylamino)phenyl]butanal
SMILESCCOCC(C)(CC=O)c1ccccc1NC1CCSC1
InChIInChI=1S/C17H25NO2S/c1-3-20-13-17(2,9-10-19)15-6-4-5-7-16(15)18-14-8-11-21-12-14/h4-7,10,14,18H,3,8-9,11-13H2,1-2H3
InChIKeyVVOAGIUQVSAPFN-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.49
Rot. Bonds8

About 4-ethoxy-3-methyl-3-[2-(thiolan-3-ylamino)phenyl]butanal

4-ethoxy-3-methyl-3-[2-(thiolan-3-ylamino)phenyl]butanal (PubChem CID 172833567) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 4-ethoxy-3-methyl-3-[2-(thiolan-3-ylamino)phenyl]butanal.

Molecular Properties

Compound Name4-ethoxy-3-methyl-3-[2-(thiolan-3-ylamino)phenyl]butanal
PubChem CID172833567
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name4-ethoxy-3-methyl-3-[2-(thiolan-3-ylamino)phenyl]butanal
SMILESCCOCC(C)(CC=O)c1ccccc1NC1CCSC1
InChIInChI=1S/C17H25NO2S/c1-3-20-13-17(2,9-10-19)15-6-4-5-7-16(15)18-14-8-11-21-12-14/h4-7,10,14,18H,3,8-9,11-13H2,1-2H3
InChIKeyVVOAGIUQVSAPFN-UHFFFAOYSA-N
XLogP3.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-methyl-3-[2-(thiolan-3-ylamino)phenyl]butanal?
The IUPAC name of 4-ethoxy-3-methyl-3-[2-(thiolan-3-ylamino)phenyl]butanal (CID 172833567) is 4-ethoxy-3-methyl-3-[2-(thiolan-3-ylamino)phenyl]butanal.
What is the SMILES notation for 4-ethoxy-3-methyl-3-[2-(thiolan-3-ylamino)phenyl]butanal?
The canonical SMILES for 4-ethoxy-3-methyl-3-[2-(thiolan-3-ylamino)phenyl]butanal is CCOCC(C)(CC=O)c1ccccc1NC1CCSC1.
What is the InChIKey of 4-ethoxy-3-methyl-3-[2-(thiolan-3-ylamino)phenyl]butanal?
The InChIKey is VVOAGIUQVSAPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-3-20-13-17(2,9-10-19)15-6-4-5-7-16(15)18-14-8-11-21-12-14/h4-7,10,14,18H,3,8-9,11-13H2,1-2H3.
What are the key properties of 4-ethoxy-3-methyl-3-[2-(thiolan-3-ylamino)phenyl]butanal?
4-ethoxy-3-methyl-3-[2-(thiolan-3-ylamino)phenyl]butanal has a molecular weight of 307.46 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-methyl-3-[2-(thiolan-3-ylamino)phenyl]butanal is sourced from PubChem (CID 172833567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).