2-benzylsulfanyl-4-bromobenzaldehyde

C14H11BrOS — CID 63802850

IUPAC2-benzylsulfanyl-4-bromobenzaldehyde
SMILESO=Cc1ccc(Br)cc1SCc1ccccc1
InChIInChI=1S/C14H11BrOS/c15-13-7-6-12(9-16)14(8-13)17-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyFIXFANJRXQMNNJ-UHFFFAOYSA-N
MW307.21 g/mol
LogP4.55
Rot. Bonds4

About 2-benzylsulfanyl-4-bromobenzaldehyde

2-benzylsulfanyl-4-bromobenzaldehyde (PubChem CID 63802850) has the molecular formula C14H11BrOS and a molecular weight of 307.21 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-bromobenzaldehyde.

Molecular Properties

Compound Name2-benzylsulfanyl-4-bromobenzaldehyde
PubChem CID63802850
Molecular FormulaC14H11BrOS
Molecular Weight307.21 g/mol
Exact Mass305.97
IUPAC Name2-benzylsulfanyl-4-bromobenzaldehyde
SMILESO=Cc1ccc(Br)cc1SCc1ccccc1
InChIInChI=1S/C14H11BrOS/c15-13-7-6-12(9-16)14(8-13)17-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyFIXFANJRXQMNNJ-UHFFFAOYSA-N
XLogP4.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-bromobenzaldehyde?
The IUPAC name of 2-benzylsulfanyl-4-bromobenzaldehyde (CID 63802850) is 2-benzylsulfanyl-4-bromobenzaldehyde.
What is the SMILES notation for 2-benzylsulfanyl-4-bromobenzaldehyde?
The canonical SMILES for 2-benzylsulfanyl-4-bromobenzaldehyde is O=Cc1ccc(Br)cc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-4-bromobenzaldehyde?
The InChIKey is FIXFANJRXQMNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrOS/c15-13-7-6-12(9-16)14(8-13)17-10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 2-benzylsulfanyl-4-bromobenzaldehyde?
2-benzylsulfanyl-4-bromobenzaldehyde has a molecular weight of 307.21 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-bromobenzaldehyde is sourced from PubChem (CID 63802850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).