3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde

C14H10BrFOS — CID 66353241

IUPAC3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde
SMILESO=Cc1cccc(SCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C14H10BrFOS/c15-13-7-11(4-5-14(13)16)9-18-12-3-1-2-10(6-12)8-17/h1-8H,9H2
InChIKeyKHBDSKAZSDADIU-UHFFFAOYSA-N
MW325.20 g/mol
LogP4.69
Rot. Bonds4

About 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde

3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde (PubChem CID 66353241) has the molecular formula C14H10BrFOS and a molecular weight of 325.20 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde
PubChem CID66353241
Molecular FormulaC14H10BrFOS
Molecular Weight325.20 g/mol
Exact Mass323.96
IUPAC Name3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde
SMILESO=Cc1cccc(SCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C14H10BrFOS/c15-13-7-11(4-5-14(13)16)9-18-12-3-1-2-10(6-12)8-17/h1-8H,9H2
InChIKeyKHBDSKAZSDADIU-UHFFFAOYSA-N
XLogP4.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 54.69
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

2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene
CID 63458750
[4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine
CID 113384694
1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene
CID 112736331
N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66348477
2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene
CID 55193761
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde
CID 66356398
4-[(3,4-difluorophenyl)methylsulfanyl]benzaldehyde
CID 113384650
4-fluoro-3-[(3-formylphenyl)sulfanylmethyl]benzonitrile
CID 66356206
3-[(3-fluoro-5-nitrophenyl)methylsulfanyl]benzaldehyde
CID 115981442
1,2-difluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzene
CID 91657909
3-[(3-thiophen-3-ylphenyl)methylsulfanyl]benzaldehyde
CID 19744505
3-[[3,5-bis(trifluoromethyl)phenyl]sulfanylmethyl]benzaldehyde
CID 122476619

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde?
The IUPAC name of 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde (CID 66353241) is 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde?
The canonical SMILES for 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde is O=Cc1cccc(SCc2ccc(F)c(Br)c2)c1.
What is the InChIKey of 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde?
The InChIKey is KHBDSKAZSDADIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFOS/c15-13-7-11(4-5-14(13)16)9-18-12-3-1-2-10(6-12)8-17/h1-8H,9H2.
What are the key properties of 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde?
3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde has a molecular weight of 325.20 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde is sourced from PubChem (CID 66353241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).