3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal

C16H22O3S — CID 117475105

IUPAC3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal
SMILESCOc1cccc(C(C)CC=O)c1OC1CCSCC1
InChIInChI=1S/C16H22O3S/c1-12(6-9-17)14-4-3-5-15(18-2)16(14)19-13-7-10-20-11-8-13/h3-5,9,12-13H,6-8,10-11H2,1-2H3
InChIKeyPPGSQHPUQVZBGZ-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.66
Rot. Bonds6

About 3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal

3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal (PubChem CID 117475105) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal.

Molecular Properties

Compound Name3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal
PubChem CID117475105
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal
SMILESCOc1cccc(C(C)CC=O)c1OC1CCSCC1
InChIInChI=1S/C16H22O3S/c1-12(6-9-17)14-4-3-5-15(18-2)16(14)19-13-7-10-20-11-8-13/h3-5,9,12-13H,6-8,10-11H2,1-2H3
InChIKeyPPGSQHPUQVZBGZ-UHFFFAOYSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(thian-4-yloxy)phenyl]butanal
CID 117415908
3-[3-methoxy-4-(thian-4-yloxy)phenyl]butanal
CID 117475106
2-(2-cyclobutyloxy-3-methoxyphenyl)propan-1-amine
CID 117343383
3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal
CID 117498254
2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid
CID 117453873
2-amino-1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]ethanol
CID 117426819
3-(2-bromo-3-methoxyphenyl)butanal
CID 117395551
3-(2-hydroxy-3-methoxyphenyl)butanal
CID 83830642
2-[3-methoxy-2-(oxan-4-yloxy)phenyl]propan-1-ol
CID 117420074
2-[3-methoxy-2-(1-methylpiperidin-4-yl)oxyphenyl]propan-1-ol
CID 117448321
3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117478973
[1-[3-methoxy-2-(thian-4-yloxy)phenyl]cyclobutyl]methanamine
CID 117492478

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal?
The IUPAC name of 3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal (CID 117475105) is 3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal.
What is the SMILES notation for 3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal?
The canonical SMILES for 3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal is COc1cccc(C(C)CC=O)c1OC1CCSCC1.
What is the InChIKey of 3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal?
The InChIKey is PPGSQHPUQVZBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-12(6-9-17)14-4-3-5-15(18-2)16(14)19-13-7-10-20-11-8-13/h3-5,9,12-13H,6-8,10-11H2,1-2H3.
What are the key properties of 3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal?
3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal has a molecular weight of 294.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal is sourced from PubChem (CID 117475105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).