6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde

C16H14O4S — CID 79227561

IUPAC6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1OCCSc1ccccc1)OCO2
InChIInChI=1S/C16H14O4S/c17-10-12-8-15-16(20-11-19-15)9-14(12)18-6-7-21-13-4-2-1-3-5-13/h1-5,8-10H,6-7,11H2
InChIKeySECOKQFJOFYKGU-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.40
Rot. Bonds6

About 6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde

6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde (PubChem CID 79227561) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is 6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde
PubChem CID79227561
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Name6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1OCCSc1ccccc1)OCO2
InChIInChI=1S/C16H14O4S/c17-10-12-8-15-16(20-11-19-15)9-14(12)18-6-7-21-13-4-2-1-3-5-13/h1-5,8-10H,6-7,11H2
InChIKeySECOKQFJOFYKGU-UHFFFAOYSA-N
XLogP3.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-(2-phenylsulfanylethoxy)-1,3-benzodioxole
CID 79404002
5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde
CID 79222273
5-chloro-2-(2-phenylsulfanylethoxy)benzaldehyde
CID 79222426
6-nonoxy-1,3-benzodioxole-5-carbaldehyde
CID 63529679
6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde
CID 62228686
6-[2-(2-hydroxyethoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 55011970
5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile
CID 55011727
6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 106453045
methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate
CID 55011774
6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde
CID 121001988
6-[2-(1-methylimidazol-2-yl)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 114528031
3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde
CID 79227554

Frequently Asked Questions

What is the IUPAC name of 6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde (CID 79227561) is 6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde is O=Cc1cc2c(cc1OCCSc1ccccc1)OCO2.
What is the InChIKey of 6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is SECOKQFJOFYKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S/c17-10-12-8-15-16(20-11-19-15)9-14(12)18-6-7-21-13-4-2-1-3-5-13/h1-5,8-10H,6-7,11H2.
What are the key properties of 6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde?
6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 302.35 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 79227561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).