5-fluoro-2-methylsulfanylbenzaldehyde

C8H7FOS — CID 57076840

IUPAC5-fluoro-2-methylsulfanylbenzaldehyde
SMILESCSc1ccc(F)cc1C=O
InChIInChI=1S/C8H7FOS/c1-11-8-3-2-7(9)4-6(8)5-10/h2-5H,1H3
InChIKeyXOVNDEPQWXDIPA-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.36
Rot. Bonds2

About 5-fluoro-2-methylsulfanylbenzaldehyde

5-fluoro-2-methylsulfanylbenzaldehyde (PubChem CID 57076840) has the molecular formula C8H7FOS and a molecular weight of 170.21 g/mol. Its IUPAC name is 5-fluoro-2-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name5-fluoro-2-methylsulfanylbenzaldehyde
PubChem CID57076840
Molecular FormulaC8H7FOS
Molecular Weight170.21 g/mol
Exact Mass170.02
IUPAC Name5-fluoro-2-methylsulfanylbenzaldehyde
SMILESCSc1ccc(F)cc1C=O
InChIInChI=1S/C8H7FOS/c1-11-8-3-2-7(9)4-6(8)5-10/h2-5H,1H3
InChIKeyXOVNDEPQWXDIPA-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Methylthio)benzaldehyde
CID 76985
4-(Methylsulfonyl)benzaldehyde
CID 220376
Benzaldehyde, p-phenylthio-
CID 71023
4H-1-Benzothiopyran-4-one
CID 95225
2-Methylsulfonylbenzaldehyde
CID 220377
6-Fluoro-2,3-dihydro-4H-1-benzothiopyran-4-one
CID 2737521
4'-Thiomethyl-2,2,2-trifluoroacetophenone
CID 2760616
2-(Tert-Butylthio)Benzaldehyde
CID 2776920
4-[(Trifluoromethyl)sulfanyl]benzaldehyde
CID 2777846
p-(Methylsulphinyl)benzaldehyde
CID 3015943
4-((tert-Butyl)sulphanyl)benzaldehyde
CID 11401312
2-(Methylthio)benzaldehyde
CID 286443

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methylsulfanylbenzaldehyde?
The IUPAC name of 5-fluoro-2-methylsulfanylbenzaldehyde (CID 57076840) is 5-fluoro-2-methylsulfanylbenzaldehyde.
What is the SMILES notation for 5-fluoro-2-methylsulfanylbenzaldehyde?
The canonical SMILES for 5-fluoro-2-methylsulfanylbenzaldehyde is CSc1ccc(F)cc1C=O.
What is the InChIKey of 5-fluoro-2-methylsulfanylbenzaldehyde?
The InChIKey is XOVNDEPQWXDIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FOS/c1-11-8-3-2-7(9)4-6(8)5-10/h2-5H,1H3.
What are the key properties of 5-fluoro-2-methylsulfanylbenzaldehyde?
5-fluoro-2-methylsulfanylbenzaldehyde has a molecular weight of 170.21 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methylsulfanylbenzaldehyde is sourced from PubChem (CID 57076840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).