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

C15H20O3S — CID 117450418

IUPAC3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanal
SMILESCOc1cc(CCC=O)ccc1OC1CCCSC1
InChIInChI=1S/C15H20O3S/c1-17-15-10-12(4-2-8-16)6-7-14(15)18-13-5-3-9-19-11-13/h6-8,10,13H,2-5,9,11H2,1H3
InChIKeyIVLJDINDRWNXKS-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.10
Rot. Bonds6

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

3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanal (PubChem CID 117450418) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanal.

Molecular Properties

Compound Name3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanal
PubChem CID117450418
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanal
SMILESCOc1cc(CCC=O)ccc1OC1CCCSC1
InChIInChI=1S/C15H20O3S/c1-17-15-10-12(4-2-8-16)6-7-14(15)18-13-5-3-9-19-11-13/h6-8,10,13H,2-5,9,11H2,1H3
InChIKeyIVLJDINDRWNXKS-UHFFFAOYSA-N
XLogP3.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.10
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

3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanal
CID 117444677
O-[2-[4-methoxy-3-(thian-3-yloxy)phenyl]ethyl]hydroxylamine
CID 117455774
O-[[4-methoxy-3-(thian-3-yloxy)phenyl]methyl]hydroxylamine
CID 117426919
(E)-3-[3-methoxy-4-(thian-3-yloxy)phenyl]prop-2-en-1-amine
CID 117448497
O-[[3-methoxy-4-(thiolan-3-yloxy)phenyl]methyl]hydroxylamine
CID 117391644
2-[3-methoxy-4-(thian-3-yloxy)phenyl]propan-1-amine
CID 117451976
3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid
CID 117496281
2-[3-methoxy-4-(thietan-3-yloxy)phenyl]-N-methylethanamine
CID 115005291
N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine
CID 62871405
2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine
CID 117460479
2-[4-methoxy-3-(thian-3-yloxy)phenyl]propan-2-amine
CID 117451953
N-methoxy-1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]methanamine
CID 117426802

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanal?
The IUPAC name of 3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanal (CID 117450418) is 3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanal.
What is the SMILES notation for 3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanal?
The canonical SMILES for 3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanal is COc1cc(CCC=O)ccc1OC1CCCSC1.
What is the InChIKey of 3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanal?
The InChIKey is IVLJDINDRWNXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-17-15-10-12(4-2-8-16)6-7-14(15)18-13-5-3-9-19-11-13/h6-8,10,13H,2-5,9,11H2,1H3.
What are the key properties of 3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanal?
3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanal has a molecular weight of 280.39 g/mol, XLogP of 3.10, 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-3-yloxy)phenyl]propanal is sourced from PubChem (CID 117450418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).