ethane;methoxymethylbenzene;3-pyridin-2-ylsulfanylazetidine-1-carbaldehyde

C19H26N2O2S — CID 142529758

IUPACethane;methoxymethylbenzene;3-pyridin-2-ylsulfanylazetidine-1-carbaldehyde
SMILESCC.COCc1ccccc1.O=CN1CC(Sc2ccccn2)C1
InChIInChI=1S/C9H10N2OS.C8H10O.C2H6/c12-7-11-5-8(6-11)13-9-3-1-2-4-10-9;1-9-7-8-5-3-2-4-6-8;1-2/h1-4,7-8H,5-6H2;2-6H,7H2,1H3;1-2H3
InChIKeyYYWJEJZWLDVEPX-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.87
Rot. Bonds5

About ethane;methoxymethylbenzene;3-pyridin-2-ylsulfanylazetidine-1-carbaldehyde

ethane;methoxymethylbenzene;3-pyridin-2-ylsulfanylazetidine-1-carbaldehyde (PubChem CID 142529758) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is ethane;methoxymethylbenzene;3-pyridin-2-ylsulfanylazetidine-1-carbaldehyde.

Molecular Properties

Compound Nameethane;methoxymethylbenzene;3-pyridin-2-ylsulfanylazetidine-1-carbaldehyde
PubChem CID142529758
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Nameethane;methoxymethylbenzene;3-pyridin-2-ylsulfanylazetidine-1-carbaldehyde
SMILESCC.COCc1ccccc1.O=CN1CC(Sc2ccccn2)C1
InChIInChI=1S/C9H10N2OS.C8H10O.C2H6/c12-7-11-5-8(6-11)13-9-3-1-2-4-10-9;1-9-7-8-5-3-2-4-6-8;1-2/h1-4,7-8H,5-6H2;2-6H,7H2,1H3;1-2H3
InChIKeyYYWJEJZWLDVEPX-UHFFFAOYSA-N
XLogP3.87
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methoxymethylbenzene;3-pyridin-2-ylsulfanylazetidine-1-carbaldehyde?
The IUPAC name of ethane;methoxymethylbenzene;3-pyridin-2-ylsulfanylazetidine-1-carbaldehyde (CID 142529758) is ethane;methoxymethylbenzene;3-pyridin-2-ylsulfanylazetidine-1-carbaldehyde.
What is the SMILES notation for ethane;methoxymethylbenzene;3-pyridin-2-ylsulfanylazetidine-1-carbaldehyde?
The canonical SMILES for ethane;methoxymethylbenzene;3-pyridin-2-ylsulfanylazetidine-1-carbaldehyde is CC.COCc1ccccc1.O=CN1CC(Sc2ccccn2)C1.
What is the InChIKey of ethane;methoxymethylbenzene;3-pyridin-2-ylsulfanylazetidine-1-carbaldehyde?
The InChIKey is YYWJEJZWLDVEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS.C8H10O.C2H6/c12-7-11-5-8(6-11)13-9-3-1-2-4-10-9;1-9-7-8-5-3-2-4-6-8;1-2/h1-4,7-8H,5-6H2;2-6H,7H2,1H3;1-2H3.
What are the key properties of ethane;methoxymethylbenzene;3-pyridin-2-ylsulfanylazetidine-1-carbaldehyde?
ethane;methoxymethylbenzene;3-pyridin-2-ylsulfanylazetidine-1-carbaldehyde has a molecular weight of 346.50 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxymethylbenzene;3-pyridin-2-ylsulfanylazetidine-1-carbaldehyde is sourced from PubChem (CID 142529758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).