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

C16H22O3S — CID 117475106

IUPAC3-[3-methoxy-4-(thian-4-yloxy)phenyl]butanal
SMILESCOc1cc(C(C)CC=O)ccc1OC1CCSCC1
InChIInChI=1S/C16H22O3S/c1-12(5-8-17)13-3-4-15(16(11-13)18-2)19-14-6-9-20-10-7-14/h3-4,8,11-12,14H,5-7,9-10H2,1-2H3
InChIKeyHHEZZTDXEBRLBZ-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.66
Rot. Bonds6

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

3-[3-methoxy-4-(thian-4-yloxy)phenyl]butanal (PubChem CID 117475106) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-[3-methoxy-4-(thian-4-yloxy)phenyl]butanal.

Molecular Properties

Compound Name3-[3-methoxy-4-(thian-4-yloxy)phenyl]butanal
PubChem CID117475106
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name3-[3-methoxy-4-(thian-4-yloxy)phenyl]butanal
SMILESCOc1cc(C(C)CC=O)ccc1OC1CCSCC1
InChIInChI=1S/C16H22O3S/c1-12(5-8-17)13-3-4-15(16(11-13)18-2)19-14-6-9-20-10-7-14/h3-4,8,11-12,14H,5-7,9-10H2,1-2H3
InChIKeyHHEZZTDXEBRLBZ-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'}

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Related Compounds

2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-ol
CID 117454015
2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-amine
CID 117451975
3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]butanal
CID 117378992
3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]butanal
CID 117415121
3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal
CID 117444459
2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]propan-1-amine
CID 117422309
3-[2-(thian-4-yloxy)phenyl]butanal
CID 117415908
3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal
CID 117475105
3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328539
2-[4-methoxy-3-(thiolan-3-yloxy)phenyl]propan-1-ol
CID 117424833
2-[3-methoxy-4-(thian-3-yloxy)phenyl]propan-1-amine
CID 117451976
[3-methoxy-4-(thian-4-yloxy)phenyl]methanol
CID 117389372

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(thian-4-yloxy)phenyl]butanal?
The IUPAC name of 3-[3-methoxy-4-(thian-4-yloxy)phenyl]butanal (CID 117475106) is 3-[3-methoxy-4-(thian-4-yloxy)phenyl]butanal.
What is the SMILES notation for 3-[3-methoxy-4-(thian-4-yloxy)phenyl]butanal?
The canonical SMILES for 3-[3-methoxy-4-(thian-4-yloxy)phenyl]butanal is COc1cc(C(C)CC=O)ccc1OC1CCSCC1.
What is the InChIKey of 3-[3-methoxy-4-(thian-4-yloxy)phenyl]butanal?
The InChIKey is HHEZZTDXEBRLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-12(5-8-17)13-3-4-15(16(11-13)18-2)19-14-6-9-20-10-7-14/h3-4,8,11-12,14H,5-7,9-10H2,1-2H3.
What are the key properties of 3-[3-methoxy-4-(thian-4-yloxy)phenyl]butanal?
3-[3-methoxy-4-(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-4-(thian-4-yloxy)phenyl]butanal is sourced from PubChem (CID 117475106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).