5-fluoro-2-phenylsulfanylbenzaldehyde

C13H9FOS — CID 63803867

IUPAC5-fluoro-2-phenylsulfanylbenzaldehyde
SMILESO=Cc1cc(F)ccc1Sc1ccccc1
InChIInChI=1S/C13H9FOS/c14-11-6-7-13(10(8-11)9-15)16-12-4-2-1-3-5-12/h1-9H
InChIKeyCESKCSKSEUPCIV-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.79
Rot. Bonds3

About 5-fluoro-2-phenylsulfanylbenzaldehyde

5-fluoro-2-phenylsulfanylbenzaldehyde (PubChem CID 63803867) has the molecular formula C13H9FOS and a molecular weight of 232.28 g/mol. Its IUPAC name is 5-fluoro-2-phenylsulfanylbenzaldehyde.

Molecular Properties

Compound Name5-fluoro-2-phenylsulfanylbenzaldehyde
PubChem CID63803867
Molecular FormulaC13H9FOS
Molecular Weight232.28 g/mol
Exact Mass232.04
IUPAC Name5-fluoro-2-phenylsulfanylbenzaldehyde
SMILESO=Cc1cc(F)ccc1Sc1ccccc1
InChIInChI=1S/C13H9FOS/c14-11-6-7-13(10(8-11)9-15)16-12-4-2-1-3-5-12/h1-9H
InChIKeyCESKCSKSEUPCIV-UHFFFAOYSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.79
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
2-Phenyl-4H-1-benzothiopyran-4-one
CID 69914
Benzaldehyde, p-phenylthio-
CID 71023
S-(4-Methylphenyl) benzenecarbothioate
CID 25207
Benzenecarbothioic acid, S-phenyl ester
CID 97117
2-Methyl-4H-1-benzothiopyran-4-one
CID 330346
4'-(Methylthio)(1,1'-biphenyl)-4-carboxaldehyde
CID 1394475
2-(Phenylsulfonyl)benzaldehyde
CID 640916
Phenacyl phenyl sulfide
CID 85338
3-(4-Methylthiophenyl)benzaldehyde
CID 1394459
2-(Tert-Butylthio)Benzaldehyde
CID 2776920
4-[(Trifluoromethyl)sulfanyl]benzaldehyde
CID 2777846

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-phenylsulfanylbenzaldehyde?
The IUPAC name of 5-fluoro-2-phenylsulfanylbenzaldehyde (CID 63803867) is 5-fluoro-2-phenylsulfanylbenzaldehyde.
What is the SMILES notation for 5-fluoro-2-phenylsulfanylbenzaldehyde?
The canonical SMILES for 5-fluoro-2-phenylsulfanylbenzaldehyde is O=Cc1cc(F)ccc1Sc1ccccc1.
What is the InChIKey of 5-fluoro-2-phenylsulfanylbenzaldehyde?
The InChIKey is CESKCSKSEUPCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FOS/c14-11-6-7-13(10(8-11)9-15)16-12-4-2-1-3-5-12/h1-9H.
What are the key properties of 5-fluoro-2-phenylsulfanylbenzaldehyde?
5-fluoro-2-phenylsulfanylbenzaldehyde has a molecular weight of 232.28 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-phenylsulfanylbenzaldehyde is sourced from PubChem (CID 63803867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).