ethyl 6-(4-formylphenyl)sulfanylhexanoate

C15H20O3S — CID 113384677

IUPACethyl 6-(4-formylphenyl)sulfanylhexanoate
SMILESCCOC(=O)CCCCCSc1ccc(C=O)cc1
InChIInChI=1S/C15H20O3S/c1-2-18-15(17)6-4-3-5-11-19-14-9-7-13(12-16)8-10-14/h7-10,12H,2-6,11H2,1H3
InChIKeyHUQYQPUYUSWUHW-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.71
Rot. Bonds9

About ethyl 6-(4-formylphenyl)sulfanylhexanoate

ethyl 6-(4-formylphenyl)sulfanylhexanoate (PubChem CID 113384677) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is ethyl 6-(4-formylphenyl)sulfanylhexanoate.

Molecular Properties

Compound Nameethyl 6-(4-formylphenyl)sulfanylhexanoate
PubChem CID113384677
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Nameethyl 6-(4-formylphenyl)sulfanylhexanoate
SMILESCCOC(=O)CCCCCSc1ccc(C=O)cc1
InChIInChI=1S/C15H20O3S/c1-2-18-15(17)6-4-3-5-11-19-14-9-7-13(12-16)8-10-14/h7-10,12H,2-6,11H2,1H3
InChIKeyHUQYQPUYUSWUHW-UHFFFAOYSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.71
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

ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
4-dodecylsulfanylbenzaldehyde
CID 54048765
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
ethyl 6-(4-formylanilino)hexanoate
CID 22448233
methyl 7-(4-aminophenyl)sulfanylheptanoate
CID 118515669
4-(3-methoxypropylsulfanyl)benzaldehyde
CID 63857081
ethyl 5-(2-aminophenyl)sulfanylpentanoate
CID 139687059
ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate
CID 69208955
methyl 6-(4-hydroxyphenyl)sulfanylhexanoate
CID 135365803
diethyl icosanedioate
CID 5058538
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
methyl 6-(4-fluorophenyl)sulfanylhexanoate
CID 135365967

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-formylphenyl)sulfanylhexanoate?
The IUPAC name of ethyl 6-(4-formylphenyl)sulfanylhexanoate (CID 113384677) is ethyl 6-(4-formylphenyl)sulfanylhexanoate.
What is the SMILES notation for ethyl 6-(4-formylphenyl)sulfanylhexanoate?
The canonical SMILES for ethyl 6-(4-formylphenyl)sulfanylhexanoate is CCOC(=O)CCCCCSc1ccc(C=O)cc1.
What is the InChIKey of ethyl 6-(4-formylphenyl)sulfanylhexanoate?
The InChIKey is HUQYQPUYUSWUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-2-18-15(17)6-4-3-5-11-19-14-9-7-13(12-16)8-10-14/h7-10,12H,2-6,11H2,1H3.
What are the key properties of ethyl 6-(4-formylphenyl)sulfanylhexanoate?
ethyl 6-(4-formylphenyl)sulfanylhexanoate has a molecular weight of 280.39 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-formylphenyl)sulfanylhexanoate is sourced from PubChem (CID 113384677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).