2-(3-methylsulfanylpropoxy)naphthalene-1-carbaldehyde

C15H16O2S — CID 115659116

IUPAC2-(3-methylsulfanylpropoxy)naphthalene-1-carbaldehyde
SMILESCSCCCOc1ccc2ccccc2c1C=O
InChIInChI=1S/C15H16O2S/c1-18-10-4-9-17-15-8-7-12-5-2-3-6-13(12)14(15)11-16/h2-3,5-8,11H,4,9-10H2,1H3
InChIKeyXAAVYMDQNZNDNE-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.78
Rot. Bonds6

About 2-(3-methylsulfanylpropoxy)naphthalene-1-carbaldehyde

2-(3-methylsulfanylpropoxy)naphthalene-1-carbaldehyde (PubChem CID 115659116) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropoxy)naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name2-(3-methylsulfanylpropoxy)naphthalene-1-carbaldehyde
PubChem CID115659116
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC Name2-(3-methylsulfanylpropoxy)naphthalene-1-carbaldehyde
SMILESCSCCCOc1ccc2ccccc2c1C=O
InChIInChI=1S/C15H16O2S/c1-18-10-4-9-17-15-8-7-12-5-2-3-6-13(12)14(15)11-16/h2-3,5-8,11H,4,9-10H2,1H3
InChIKeyXAAVYMDQNZNDNE-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.78
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

2-heptoxynaphthalene-1-carbaldehyde
CID 43505602
2-(5-hydroxypentoxy)naphthalene-1-carbaldehyde
CID 62228685
4-(1-formylnaphthalen-2-yl)oxybutanenitrile
CID 43389591
2-(2-phenylethoxy)naphthalene-1-carbaldehyde
CID 22687262
2-[2-(4-ethylphenoxy)ethoxy]naphthalene-1-carbaldehyde
CID 20993434
3-(1-formylnaphthalen-2-yl)oxy-N-methylpropanamide
CID 62326134
ethyl 6-(1-formylnaphthalen-2-yl)oxyhexanoate
CID 86662491
2-[2-(2-phenylphenoxy)ethoxy]naphthalene-1-carbaldehyde
CID 22687128
(1-formylnaphthalen-2-yl) acetate
CID 2063426
2-(2-methylprop-2-enoxy)naphthalene-1-carbaldehyde
CID 4737132
2-(2-hydroxypropoxy)naphthalene-1-carbaldehyde
CID 60884344
2-(3-methylbut-2-enoxy)naphthalene-1-carbaldehyde
CID 10823964

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropoxy)naphthalene-1-carbaldehyde?
The IUPAC name of 2-(3-methylsulfanylpropoxy)naphthalene-1-carbaldehyde (CID 115659116) is 2-(3-methylsulfanylpropoxy)naphthalene-1-carbaldehyde.
What is the SMILES notation for 2-(3-methylsulfanylpropoxy)naphthalene-1-carbaldehyde?
The canonical SMILES for 2-(3-methylsulfanylpropoxy)naphthalene-1-carbaldehyde is CSCCCOc1ccc2ccccc2c1C=O.
What is the InChIKey of 2-(3-methylsulfanylpropoxy)naphthalene-1-carbaldehyde?
The InChIKey is XAAVYMDQNZNDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2S/c1-18-10-4-9-17-15-8-7-12-5-2-3-6-13(12)14(15)11-16/h2-3,5-8,11H,4,9-10H2,1H3.
What are the key properties of 2-(3-methylsulfanylpropoxy)naphthalene-1-carbaldehyde?
2-(3-methylsulfanylpropoxy)naphthalene-1-carbaldehyde has a molecular weight of 260.36 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropoxy)naphthalene-1-carbaldehyde is sourced from PubChem (CID 115659116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).