4-benzylsulfanylazetidine-2-carbaldehyde

C11H13NOS — CID 174385800

IUPAC4-benzylsulfanylazetidine-2-carbaldehyde
SMILESO=CC1CC(SCc2ccccc2)N1
InChIInChI=1S/C11H13NOS/c13-7-10-6-11(12-10)14-8-9-4-2-1-3-5-9/h1-5,7,10-12H,6,8H2
InChIKeyCHYIUGXWEDZMQS-UHFFFAOYSA-N
MW207.30 g/mol
LogP1.81
Rot. Bonds4

About 4-benzylsulfanylazetidine-2-carbaldehyde

4-benzylsulfanylazetidine-2-carbaldehyde (PubChem CID 174385800) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 4-benzylsulfanylazetidine-2-carbaldehyde.

Molecular Properties

Compound Name4-benzylsulfanylazetidine-2-carbaldehyde
PubChem CID174385800
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name4-benzylsulfanylazetidine-2-carbaldehyde
SMILESO=CC1CC(SCc2ccccc2)N1
InChIInChI=1S/C11H13NOS/c13-7-10-6-11(12-10)14-8-9-4-2-1-3-5-9/h1-5,7,10-12H,6,8H2
InChIKeyCHYIUGXWEDZMQS-UHFFFAOYSA-N
XLogP1.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanylazetidine-2-carbaldehyde?
The IUPAC name of 4-benzylsulfanylazetidine-2-carbaldehyde (CID 174385800) is 4-benzylsulfanylazetidine-2-carbaldehyde.
What is the SMILES notation for 4-benzylsulfanylazetidine-2-carbaldehyde?
The canonical SMILES for 4-benzylsulfanylazetidine-2-carbaldehyde is O=CC1CC(SCc2ccccc2)N1.
What is the InChIKey of 4-benzylsulfanylazetidine-2-carbaldehyde?
The InChIKey is CHYIUGXWEDZMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c13-7-10-6-11(12-10)14-8-9-4-2-1-3-5-9/h1-5,7,10-12H,6,8H2.
What are the key properties of 4-benzylsulfanylazetidine-2-carbaldehyde?
4-benzylsulfanylazetidine-2-carbaldehyde has a molecular weight of 207.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanylazetidine-2-carbaldehyde is sourced from PubChem (CID 174385800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).