3-bromo-4-(4-methylphenyl)sulfanylbenzaldehyde

C14H11BrOS — CID 18669010

IUPAC3-bromo-4-(4-methylphenyl)sulfanylbenzaldehyde
SMILESCc1ccc(Sc2ccc(C=O)cc2Br)cc1
InChIInChI=1S/C14H11BrOS/c1-10-2-5-12(6-3-10)17-14-7-4-11(9-16)8-13(14)15/h2-9H,1H3
InChIKeyFJBYOYCXNXKKQV-UHFFFAOYSA-N
MW307.21 g/mol
LogP4.72
Rot. Bonds3

About 3-bromo-4-(4-methylphenyl)sulfanylbenzaldehyde

3-bromo-4-(4-methylphenyl)sulfanylbenzaldehyde (PubChem CID 18669010) has the molecular formula C14H11BrOS and a molecular weight of 307.21 g/mol. Its IUPAC name is 3-bromo-4-(4-methylphenyl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name3-bromo-4-(4-methylphenyl)sulfanylbenzaldehyde
PubChem CID18669010
Molecular FormulaC14H11BrOS
Molecular Weight307.21 g/mol
Exact Mass305.97
IUPAC Name3-bromo-4-(4-methylphenyl)sulfanylbenzaldehyde
SMILESCc1ccc(Sc2ccc(C=O)cc2Br)cc1
InChIInChI=1S/C14H11BrOS/c1-10-2-5-12(6-3-10)17-14-7-4-11(9-16)8-13(14)15/h2-9H,1H3
InChIKeyFJBYOYCXNXKKQV-UHFFFAOYSA-N
XLogP4.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 54.72
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

1-[3-bromo-4-(4-methylphenyl)sulfanylphenyl]ethanol
CID 63814435
2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene
CID 68683971
5-chloro-2-(4-methylphenyl)sulfanylbenzaldehyde
CID 18668911
3-methyl-4-(3-methylphenyl)sulfanylbenzaldehyde
CID 63803402
4-(3,4-difluorophenyl)sulfanyl-3-methylbenzaldehyde
CID 63802374
2,4-dimethyl-1-(4-methylphenyl)sulfanylbenzene
CID 15456660
sodium;hydride;4-methylbenzaldehyde
CID 173013137
3-fluoro-4-phenylsulfanylbenzaldehyde
CID 63803868
2-(4-formylphenyl)sulfanyl-4,5-dimethylbenzoic acid
CID 169227155
2-methyl-4-(4-methylphenyl)sulfanylbenzaldehyde
CID 55238574
6-methylnaphthalene-2-carbaldehyde
CID 6452268
4-methyl-2-phenylsulfanylbenzaldehyde
CID 86250344

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-methylphenyl)sulfanylbenzaldehyde?
The IUPAC name of 3-bromo-4-(4-methylphenyl)sulfanylbenzaldehyde (CID 18669010) is 3-bromo-4-(4-methylphenyl)sulfanylbenzaldehyde.
What is the SMILES notation for 3-bromo-4-(4-methylphenyl)sulfanylbenzaldehyde?
The canonical SMILES for 3-bromo-4-(4-methylphenyl)sulfanylbenzaldehyde is Cc1ccc(Sc2ccc(C=O)cc2Br)cc1.
What is the InChIKey of 3-bromo-4-(4-methylphenyl)sulfanylbenzaldehyde?
The InChIKey is FJBYOYCXNXKKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrOS/c1-10-2-5-12(6-3-10)17-14-7-4-11(9-16)8-13(14)15/h2-9H,1H3.
What are the key properties of 3-bromo-4-(4-methylphenyl)sulfanylbenzaldehyde?
3-bromo-4-(4-methylphenyl)sulfanylbenzaldehyde has a molecular weight of 307.21 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-methylphenyl)sulfanylbenzaldehyde is sourced from PubChem (CID 18669010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).