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

C15H20O2S — CID 117415908

IUPAC3-[2-(thian-4-yloxy)phenyl]butanal
SMILESCC(CC=O)c1ccccc1OC1CCSCC1
InChIInChI=1S/C15H20O2S/c1-12(6-9-16)14-4-2-3-5-15(14)17-13-7-10-18-11-8-13/h2-5,9,12-13H,6-8,10-11H2,1H3
InChIKeySGSLORXCOHNOLN-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.65
Rot. Bonds5

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

3-[2-(thian-4-yloxy)phenyl]butanal (PubChem CID 117415908) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-[2-(thian-4-yloxy)phenyl]butanal.

Molecular Properties

Compound Name3-[2-(thian-4-yloxy)phenyl]butanal
PubChem CID117415908
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name3-[2-(thian-4-yloxy)phenyl]butanal
SMILESCC(CC=O)c1ccccc1OC1CCSCC1
InChIInChI=1S/C15H20O2S/c1-12(6-9-16)14-4-2-3-5-15(14)17-13-7-10-18-11-8-13/h2-5,9,12-13H,6-8,10-11H2,1H3
InChIKeySGSLORXCOHNOLN-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal
CID 117475105
3-[3-methoxy-4-(thian-4-yloxy)phenyl]butanal
CID 117475106
2-[2-(thiolan-3-yloxy)phenyl]propan-1-ol
CID 117349636
3-(5-bromo-2-cyclobutyloxyphenyl)butanal
CID 117478597
1-[2-(thian-4-yloxy)phenyl]propan-2-amine
CID 115005189
2-[2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 115005219
3-[2-(difluoromethyl)phenyl]butanal
CID 117287781
2-(thian-4-yloxy)aniline
CID 14819600
3-(2-butan-2-ylphenoxy)cyclobutan-1-one
CID 66368034
3-(2-butan-2-ylphenoxy)cyclopentan-1-amine
CID 79643132
methyl 2-(thian-4-yloxy)benzoate
CID 117053874
3-amino-3-[2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117421857

Frequently Asked Questions

What is the IUPAC name of 3-[2-(thian-4-yloxy)phenyl]butanal?
The IUPAC name of 3-[2-(thian-4-yloxy)phenyl]butanal (CID 117415908) is 3-[2-(thian-4-yloxy)phenyl]butanal.
What is the SMILES notation for 3-[2-(thian-4-yloxy)phenyl]butanal?
The canonical SMILES for 3-[2-(thian-4-yloxy)phenyl]butanal is CC(CC=O)c1ccccc1OC1CCSCC1.
What is the InChIKey of 3-[2-(thian-4-yloxy)phenyl]butanal?
The InChIKey is SGSLORXCOHNOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-12(6-9-16)14-4-2-3-5-15(14)17-13-7-10-18-11-8-13/h2-5,9,12-13H,6-8,10-11H2,1H3.
What are the key properties of 3-[2-(thian-4-yloxy)phenyl]butanal?
3-[2-(thian-4-yloxy)phenyl]butanal has a molecular weight of 264.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(thian-4-yloxy)phenyl]butanal is sourced from PubChem (CID 117415908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).