2-fluoro-5-(sulfanylmethyl)benzaldehyde

C8H7FOS — CID 118424921

IUPAC2-fluoro-5-(sulfanylmethyl)benzaldehyde
SMILESO=Cc1cc(CS)ccc1F
InChIInChI=1S/C8H7FOS/c9-8-2-1-6(5-11)3-7(8)4-10/h1-4,11H,5H2
InChIKeyYWVUIDKNDJKQMJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.07
Rot. Bonds2

About 2-fluoro-5-(sulfanylmethyl)benzaldehyde

2-fluoro-5-(sulfanylmethyl)benzaldehyde (PubChem CID 118424921) has the molecular formula C8H7FOS and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-fluoro-5-(sulfanylmethyl)benzaldehyde.

Molecular Properties

Compound Name2-fluoro-5-(sulfanylmethyl)benzaldehyde
PubChem CID118424921
Molecular FormulaC8H7FOS
Molecular Weight170.21 g/mol
Exact Mass170.02
IUPAC Name2-fluoro-5-(sulfanylmethyl)benzaldehyde
SMILESO=Cc1cc(CS)ccc1F
InChIInChI=1S/C8H7FOS/c9-8-2-1-6(5-11)3-7(8)4-10/h1-4,11H,5H2
InChIKeyYWVUIDKNDJKQMJ-UHFFFAOYSA-N
XLogP2.07
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-fluoro-5-(sulfanylmethyl)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(sulfanylmethyl)benzaldehyde?
The IUPAC name of 2-fluoro-5-(sulfanylmethyl)benzaldehyde (CID 118424921) is 2-fluoro-5-(sulfanylmethyl)benzaldehyde.
What is the SMILES notation for 2-fluoro-5-(sulfanylmethyl)benzaldehyde?
The canonical SMILES for 2-fluoro-5-(sulfanylmethyl)benzaldehyde is O=Cc1cc(CS)ccc1F.
What is the InChIKey of 2-fluoro-5-(sulfanylmethyl)benzaldehyde?
The InChIKey is YWVUIDKNDJKQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FOS/c9-8-2-1-6(5-11)3-7(8)4-10/h1-4,11H,5H2.
What are the key properties of 2-fluoro-5-(sulfanylmethyl)benzaldehyde?
2-fluoro-5-(sulfanylmethyl)benzaldehyde has a molecular weight of 170.21 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(sulfanylmethyl)benzaldehyde is sourced from PubChem (CID 118424921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).