4-(thiazetidin-2-yl)benzaldehyde

C9H9NOS — CID 144621391

IUPAC4-(thiazetidin-2-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCS2)cc1
InChIInChI=1S/C9H9NOS/c11-7-8-1-3-9(4-2-8)10-5-6-12-10/h1-4,7H,5-6H2
InChIKeyXDBTYAGGYYCTJR-UHFFFAOYSA-N
MW179.24 g/mol
LogP1.97
Rot. Bonds2

About 4-(thiazetidin-2-yl)benzaldehyde

4-(thiazetidin-2-yl)benzaldehyde (PubChem CID 144621391) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 4-(thiazetidin-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(thiazetidin-2-yl)benzaldehyde
PubChem CID144621391
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name4-(thiazetidin-2-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCS2)cc1
InChIInChI=1S/C9H9NOS/c11-7-8-1-3-9(4-2-8)10-5-6-12-10/h1-4,7H,5-6H2
InChIKeyXDBTYAGGYYCTJR-UHFFFAOYSA-N
XLogP1.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(thiazetidin-2-yl)benzaldehyde?
The IUPAC name of 4-(thiazetidin-2-yl)benzaldehyde (CID 144621391) is 4-(thiazetidin-2-yl)benzaldehyde.
What is the SMILES notation for 4-(thiazetidin-2-yl)benzaldehyde?
The canonical SMILES for 4-(thiazetidin-2-yl)benzaldehyde is O=Cc1ccc(N2CCS2)cc1.
What is the InChIKey of 4-(thiazetidin-2-yl)benzaldehyde?
The InChIKey is XDBTYAGGYYCTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c11-7-8-1-3-9(4-2-8)10-5-6-12-10/h1-4,7H,5-6H2.
What are the key properties of 4-(thiazetidin-2-yl)benzaldehyde?
4-(thiazetidin-2-yl)benzaldehyde has a molecular weight of 179.24 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiazetidin-2-yl)benzaldehyde is sourced from PubChem (CID 144621391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).