3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde

C14H10ClFOS — CID 66356398

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde
SMILESO=Cc1cccc(SCc2c(F)cccc2Cl)c1
InChIInChI=1S/C14H10ClFOS/c15-13-5-2-6-14(16)12(13)9-18-11-4-1-3-10(7-11)8-17/h1-8H,9H2
InChIKeyFKXHIMBWNUYQLA-UHFFFAOYSA-N
MW280.75 g/mol
LogP4.58
Rot. Bonds4

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde (PubChem CID 66356398) has the molecular formula C14H10ClFOS and a molecular weight of 280.75 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde
PubChem CID66356398
Molecular FormulaC14H10ClFOS
Molecular Weight280.75 g/mol
Exact Mass280.01
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde
SMILESO=Cc1cccc(SCc2c(F)cccc2Cl)c1
InChIInChI=1S/C14H10ClFOS/c15-13-5-2-6-14(16)12(13)9-18-11-4-1-3-10(7-11)8-17/h1-8H,9H2
InChIKeyFKXHIMBWNUYQLA-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 54.58
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

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79133653
1,2-dichloro-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzene
CID 2804332
N-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66349206
3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde
CID 66353241
4-fluoro-3-[(3-formylphenyl)sulfanylmethyl]benzonitrile
CID 66356206
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554792
[4-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methanol
CID 113371991
1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 2826272
2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline
CID 114930416
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 2780046
3-[(3-fluoro-5-nitrophenyl)methylsulfanyl]benzaldehyde
CID 115981442
[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]methanamine
CID 114934314

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde (CID 66356398) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde is O=Cc1cccc(SCc2c(F)cccc2Cl)c1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde?
The InChIKey is FKXHIMBWNUYQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFOS/c15-13-5-2-6-14(16)12(13)9-18-11-4-1-3-10(7-11)8-17/h1-8H,9H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde has a molecular weight of 280.75 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde is sourced from PubChem (CID 66356398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).