4-bromo-2-hexylsulfanyl-5-methylbenzaldehyde

C14H19BrOS — CID 88980764

IUPAC4-bromo-2-hexylsulfanyl-5-methylbenzaldehyde
SMILESCCCCCCSc1cc(Br)c(C)cc1C=O
InChIInChI=1S/C14H19BrOS/c1-3-4-5-6-7-17-14-9-13(15)11(2)8-12(14)10-16/h8-10H,3-7H2,1-2H3
InChIKeyVXIZRAGXLYLALO-UHFFFAOYSA-N
MW315.28 g/mol
LogP5.24
Rot. Bonds7

About 4-bromo-2-hexylsulfanyl-5-methylbenzaldehyde

4-bromo-2-hexylsulfanyl-5-methylbenzaldehyde (PubChem CID 88980764) has the molecular formula C14H19BrOS and a molecular weight of 315.28 g/mol. Its IUPAC name is 4-bromo-2-hexylsulfanyl-5-methylbenzaldehyde.

Molecular Properties

Compound Name4-bromo-2-hexylsulfanyl-5-methylbenzaldehyde
PubChem CID88980764
Molecular FormulaC14H19BrOS
Molecular Weight315.28 g/mol
Exact Mass314.03
IUPAC Name4-bromo-2-hexylsulfanyl-5-methylbenzaldehyde
SMILESCCCCCCSc1cc(Br)c(C)cc1C=O
InChIInChI=1S/C14H19BrOS/c1-3-4-5-6-7-17-14-9-13(15)11(2)8-12(14)10-16/h8-10H,3-7H2,1-2H3
InChIKeyVXIZRAGXLYLALO-UHFFFAOYSA-N
XLogP5.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.28
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-hexylsulfanyl-5-methylbenzaldehyde?
The IUPAC name of 4-bromo-2-hexylsulfanyl-5-methylbenzaldehyde (CID 88980764) is 4-bromo-2-hexylsulfanyl-5-methylbenzaldehyde.
What is the SMILES notation for 4-bromo-2-hexylsulfanyl-5-methylbenzaldehyde?
The canonical SMILES for 4-bromo-2-hexylsulfanyl-5-methylbenzaldehyde is CCCCCCSc1cc(Br)c(C)cc1C=O.
What is the InChIKey of 4-bromo-2-hexylsulfanyl-5-methylbenzaldehyde?
The InChIKey is VXIZRAGXLYLALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrOS/c1-3-4-5-6-7-17-14-9-13(15)11(2)8-12(14)10-16/h8-10H,3-7H2,1-2H3.
What are the key properties of 4-bromo-2-hexylsulfanyl-5-methylbenzaldehyde?
4-bromo-2-hexylsulfanyl-5-methylbenzaldehyde has a molecular weight of 315.28 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-hexylsulfanyl-5-methylbenzaldehyde is sourced from PubChem (CID 88980764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).