4-(3-methoxypropylsulfanyl)benzaldehyde

C11H14O2S — CID 63857081

IUPAC4-(3-methoxypropylsulfanyl)benzaldehyde
SMILESCOCCCSc1ccc(C=O)cc1
InChIInChI=1S/C11H14O2S/c1-13-7-2-8-14-11-5-3-10(9-12)4-6-11/h3-6,9H,2,7-8H2,1H3
InChIKeyORGPMHKJIIXTCR-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.63
Rot. Bonds6

About 4-(3-methoxypropylsulfanyl)benzaldehyde

4-(3-methoxypropylsulfanyl)benzaldehyde (PubChem CID 63857081) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 4-(3-methoxypropylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name4-(3-methoxypropylsulfanyl)benzaldehyde
PubChem CID63857081
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name4-(3-methoxypropylsulfanyl)benzaldehyde
SMILESCOCCCSc1ccc(C=O)cc1
InChIInChI=1S/C11H14O2S/c1-13-7-2-8-14-11-5-3-10(9-12)4-6-11/h3-6,9H,2,7-8H2,1H3
InChIKeyORGPMHKJIIXTCR-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylsulfanyl)benzaldehyde?
The IUPAC name of 4-(3-methoxypropylsulfanyl)benzaldehyde (CID 63857081) is 4-(3-methoxypropylsulfanyl)benzaldehyde.
What is the SMILES notation for 4-(3-methoxypropylsulfanyl)benzaldehyde?
The canonical SMILES for 4-(3-methoxypropylsulfanyl)benzaldehyde is COCCCSc1ccc(C=O)cc1.
What is the InChIKey of 4-(3-methoxypropylsulfanyl)benzaldehyde?
The InChIKey is ORGPMHKJIIXTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-13-7-2-8-14-11-5-3-10(9-12)4-6-11/h3-6,9H,2,7-8H2,1H3.
What are the key properties of 4-(3-methoxypropylsulfanyl)benzaldehyde?
4-(3-methoxypropylsulfanyl)benzaldehyde has a molecular weight of 210.30 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylsulfanyl)benzaldehyde is sourced from PubChem (CID 63857081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).