4-methylsulfanylbenzoyl fluoride

C8H7FOS — CID 14669961

IUPAC4-methylsulfanylbenzoyl fluoride
SMILESCSc1ccc(C(=O)F)cc1
InChIInChI=1S/C8H7FOS/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKeyLKEUWDIGBITIRH-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.52
Rot. Bonds2

About 4-methylsulfanylbenzoyl fluoride

4-methylsulfanylbenzoyl fluoride (PubChem CID 14669961) has the molecular formula C8H7FOS and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-methylsulfanylbenzoyl fluoride.

Molecular Properties

Compound Name4-methylsulfanylbenzoyl fluoride
PubChem CID14669961
Molecular FormulaC8H7FOS
Molecular Weight170.21 g/mol
Exact Mass170.02
IUPAC Name4-methylsulfanylbenzoyl fluoride
SMILESCSc1ccc(C(=O)F)cc1
InChIInChI=1S/C8H7FOS/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKeyLKEUWDIGBITIRH-UHFFFAOYSA-N
XLogP2.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanylbenzoyl fluoride?
The IUPAC name of 4-methylsulfanylbenzoyl fluoride (CID 14669961) is 4-methylsulfanylbenzoyl fluoride.
What is the SMILES notation for 4-methylsulfanylbenzoyl fluoride?
The canonical SMILES for 4-methylsulfanylbenzoyl fluoride is CSc1ccc(C(=O)F)cc1.
What is the InChIKey of 4-methylsulfanylbenzoyl fluoride?
The InChIKey is LKEUWDIGBITIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FOS/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3.
What are the key properties of 4-methylsulfanylbenzoyl fluoride?
4-methylsulfanylbenzoyl fluoride has a molecular weight of 170.21 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylbenzoyl fluoride is sourced from PubChem (CID 14669961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).