4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]-3-methoxybenzaldehyde

C17H17FO3S — CID 50875577

IUPAC4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCSCc1ccc(F)cc1
InChIInChI=1S/C17H17FO3S/c1-20-17-10-14(11-19)4-7-16(17)21-8-9-22-12-13-2-5-15(18)6-3-13/h2-7,10-11H,8-9,12H2,1H3
InChIKeyKFWMEJIQWYHQRG-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.96
Rot. Bonds8

About 4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]-3-methoxybenzaldehyde

4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]-3-methoxybenzaldehyde (PubChem CID 50875577) has the molecular formula C17H17FO3S and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]-3-methoxybenzaldehyde
PubChem CID50875577
Molecular FormulaC17H17FO3S
Molecular Weight320.39 g/mol
Exact Mass320.09
IUPAC Name4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCSCc1ccc(F)cc1
InChIInChI=1S/C17H17FO3S/c1-20-17-10-14(11-19)4-7-16(17)21-8-9-22-12-13-2-5-15(18)6-3-13/h2-7,10-11H,8-9,12H2,1H3
InChIKeyKFWMEJIQWYHQRG-UHFFFAOYSA-N
XLogP3.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
ethyl 2-[2-(4-formyl-2-methoxyphenoxy)ethylsulfanyl]acetate
CID 2184151
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 8988337
(4-formyl-2-methoxyphenyl) 4-fluorobenzoate
CID 766120
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
4-(3-hydroxypentoxy)-3-methoxybenzaldehyde
CID 174669406
4-(3-azidopropoxy)-3-methoxybenzaldehyde
CID 54769990
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-methoxybenzaldehyde
CID 115969367
4-[[4-(hydroxymethoxy)phenyl]methoxy]-3-methoxybenzaldehyde
CID 168793636

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]-3-methoxybenzaldehyde (CID 50875577) is 4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OCCSCc1ccc(F)cc1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]-3-methoxybenzaldehyde?
The InChIKey is KFWMEJIQWYHQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO3S/c1-20-17-10-14(11-19)4-7-16(17)21-8-9-22-12-13-2-5-15(18)6-3-13/h2-7,10-11H,8-9,12H2,1H3.
What are the key properties of 4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]-3-methoxybenzaldehyde?
4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]-3-methoxybenzaldehyde has a molecular weight of 320.39 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 50875577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).