2-fluoro-4-(thiazetidin-2-yl)benzaldehyde

C9H8FNOS — CID 144621519

IUPAC2-fluoro-4-(thiazetidin-2-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCS2)cc1F
InChIInChI=1S/C9H8FNOS/c10-9-5-8(11-3-4-13-11)2-1-7(9)6-12/h1-2,5-6H,3-4H2
InChIKeyVZXFASYDNIAAIV-UHFFFAOYSA-N
MW197.23 g/mol
LogP2.11
Rot. Bonds2

About 2-fluoro-4-(thiazetidin-2-yl)benzaldehyde

2-fluoro-4-(thiazetidin-2-yl)benzaldehyde (PubChem CID 144621519) has the molecular formula C9H8FNOS and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-fluoro-4-(thiazetidin-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-fluoro-4-(thiazetidin-2-yl)benzaldehyde
PubChem CID144621519
Molecular FormulaC9H8FNOS
Molecular Weight197.23 g/mol
Exact Mass197.03
IUPAC Name2-fluoro-4-(thiazetidin-2-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCS2)cc1F
InChIInChI=1S/C9H8FNOS/c10-9-5-8(11-3-4-13-11)2-1-7(9)6-12/h1-2,5-6H,3-4H2
InChIKeyVZXFASYDNIAAIV-UHFFFAOYSA-N
XLogP2.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 52.11
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 2-fluoro-4-(thiazetidin-2-yl)benzaldehyde?
The IUPAC name of 2-fluoro-4-(thiazetidin-2-yl)benzaldehyde (CID 144621519) is 2-fluoro-4-(thiazetidin-2-yl)benzaldehyde.
What is the SMILES notation for 2-fluoro-4-(thiazetidin-2-yl)benzaldehyde?
The canonical SMILES for 2-fluoro-4-(thiazetidin-2-yl)benzaldehyde is O=Cc1ccc(N2CCS2)cc1F.
What is the InChIKey of 2-fluoro-4-(thiazetidin-2-yl)benzaldehyde?
The InChIKey is VZXFASYDNIAAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNOS/c10-9-5-8(11-3-4-13-11)2-1-7(9)6-12/h1-2,5-6H,3-4H2.
What are the key properties of 2-fluoro-4-(thiazetidin-2-yl)benzaldehyde?
2-fluoro-4-(thiazetidin-2-yl)benzaldehyde has a molecular weight of 197.23 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(thiazetidin-2-yl)benzaldehyde is sourced from PubChem (CID 144621519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).