3-(4-methylsulfanylphenoxy)propanal

C10H12O2S — CID 63648707

IUPAC3-(4-methylsulfanylphenoxy)propanal
SMILESCSc1ccc(OCCC=O)cc1
InChIInChI=1S/C10H12O2S/c1-13-10-5-3-9(4-6-10)12-8-2-7-11/h3-7H,2,8H2,1H3
InChIKeySOPWWDXUISDCBO-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.38
Rot. Bonds5

About 3-(4-methylsulfanylphenoxy)propanal

3-(4-methylsulfanylphenoxy)propanal (PubChem CID 63648707) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenoxy)propanal.

Molecular Properties

Compound Name3-(4-methylsulfanylphenoxy)propanal
PubChem CID63648707
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name3-(4-methylsulfanylphenoxy)propanal
SMILESCSc1ccc(OCCC=O)cc1
InChIInChI=1S/C10H12O2S/c1-13-10-5-3-9(4-6-10)12-8-2-7-11/h3-7H,2,8H2,1H3
InChIKeySOPWWDXUISDCBO-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-methylsulfanyl-4-[2-(4-methylsulfanylphenoxy)ethoxy]benzene
CID 70368066
3-(4-iodophenoxy)propanal
CID 54362023
4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline
CID 63648995
1-(2-ethoxyethoxy)-4-methylsulfanylbenzene
CID 57317041
5-(4-methylsulfanylphenoxy)pentan-2-one
CID 63648202
1-(6-bromohexoxy)-4-methylsulfanylbenzene
CID 18921861
6-(4-methylsulfanylphenoxy)hexan-1-ol
CID 103867882
5-(4-methylsulfanylphenoxy)pentan-1-amine
CID 63649657
1-[2-(2-chloroethoxy)ethoxy]-4-methylsulfanylbenzene
CID 63665656
1-(2,3-dimethylbutoxy)-4-methylsulfanylbenzene
CID 170050280
5-(4-fluorophenoxy)pentanal
CID 54288315
2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid
CID 65260022

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenoxy)propanal?
The IUPAC name of 3-(4-methylsulfanylphenoxy)propanal (CID 63648707) is 3-(4-methylsulfanylphenoxy)propanal.
What is the SMILES notation for 3-(4-methylsulfanylphenoxy)propanal?
The canonical SMILES for 3-(4-methylsulfanylphenoxy)propanal is CSc1ccc(OCCC=O)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenoxy)propanal?
The InChIKey is SOPWWDXUISDCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-13-10-5-3-9(4-6-10)12-8-2-7-11/h3-7H,2,8H2,1H3.
What are the key properties of 3-(4-methylsulfanylphenoxy)propanal?
3-(4-methylsulfanylphenoxy)propanal has a molecular weight of 196.27 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenoxy)propanal is sourced from PubChem (CID 63648707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).