2-bromo-5-[4-(diethylaminosulfanyl)phenoxy]benzaldehyde

C17H18BrNO2S — CID 143861304

IUPAC2-bromo-5-[4-(diethylaminosulfanyl)phenoxy]benzaldehyde
SMILESCCN(CC)Sc1ccc(Oc2ccc(Br)c(C=O)c2)cc1
InChIInChI=1S/C17H18BrNO2S/c1-3-19(4-2)22-16-8-5-14(6-9-16)21-15-7-10-17(18)13(11-15)12-20/h5-12H,3-4H2,1-2H3
InChIKeyUDOOJCJAGICSCW-UHFFFAOYSA-N
MW380.31 g/mol
LogP5.40
Rot. Bonds7

About 2-bromo-5-[4-(diethylaminosulfanyl)phenoxy]benzaldehyde

2-bromo-5-[4-(diethylaminosulfanyl)phenoxy]benzaldehyde (PubChem CID 143861304) has the molecular formula C17H18BrNO2S and a molecular weight of 380.31 g/mol. Its IUPAC name is 2-bromo-5-[4-(diethylaminosulfanyl)phenoxy]benzaldehyde.

Molecular Properties

Compound Name2-bromo-5-[4-(diethylaminosulfanyl)phenoxy]benzaldehyde
PubChem CID143861304
Molecular FormulaC17H18BrNO2S
Molecular Weight380.31 g/mol
Exact Mass379.02
IUPAC Name2-bromo-5-[4-(diethylaminosulfanyl)phenoxy]benzaldehyde
SMILESCCN(CC)Sc1ccc(Oc2ccc(Br)c(C=O)c2)cc1
InChIInChI=1S/C17H18BrNO2S/c1-3-19(4-2)22-16-8-5-14(6-9-16)21-15-7-10-17(18)13(11-15)12-20/h5-12H,3-4H2,1-2H3
InChIKeyUDOOJCJAGICSCW-UHFFFAOYSA-N
XLogP5.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.31
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(3-ethylsulfanylpropoxy)benzaldehyde
CID 115741679
2-bromo-5-(6-ethyl-5-fluoropyrimidin-4-yl)oxybenzaldehyde
CID 133421316
2-bromo-5-(1-fluoroethoxy)benzaldehyde
CID 177207164
ethyl (2R)-2-(4-bromo-3-formylphenoxy)propanoate
CID 976960
5-(2-amino-6-chloropyrimidin-4-yl)oxy-2-bromobenzaldehyde
CID 133384803
2-bromo-5-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 58990542
2-bromo-5-[(6-chloro-3-methyl-2-pyridinyl)oxy]benzaldehyde
CID 89423899
4-(4-bromo-3-chlorophenoxy)benzaldehyde
CID 142325397
2-(4-bromo-3-formylphenoxy)propanamide
CID 81494404
N-ethyl-2-methyl-2-methylsulfanyl-N-(4-pyridin-4-yloxyphenyl)sulfanylpropan-1-amine;N-hydroxyformamide
CID 142003214
2-bromo-5-[(3,5-difluorophenyl)methoxy]benzaldehyde
CID 105403669
4-(4-bromo-3-formylphenoxy)butanoic acid
CID 19921916

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[4-(diethylaminosulfanyl)phenoxy]benzaldehyde?
The IUPAC name of 2-bromo-5-[4-(diethylaminosulfanyl)phenoxy]benzaldehyde (CID 143861304) is 2-bromo-5-[4-(diethylaminosulfanyl)phenoxy]benzaldehyde.
What is the SMILES notation for 2-bromo-5-[4-(diethylaminosulfanyl)phenoxy]benzaldehyde?
The canonical SMILES for 2-bromo-5-[4-(diethylaminosulfanyl)phenoxy]benzaldehyde is CCN(CC)Sc1ccc(Oc2ccc(Br)c(C=O)c2)cc1.
What is the InChIKey of 2-bromo-5-[4-(diethylaminosulfanyl)phenoxy]benzaldehyde?
The InChIKey is UDOOJCJAGICSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2S/c1-3-19(4-2)22-16-8-5-14(6-9-16)21-15-7-10-17(18)13(11-15)12-20/h5-12H,3-4H2,1-2H3.
What are the key properties of 2-bromo-5-[4-(diethylaminosulfanyl)phenoxy]benzaldehyde?
2-bromo-5-[4-(diethylaminosulfanyl)phenoxy]benzaldehyde has a molecular weight of 380.31 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[4-(diethylaminosulfanyl)phenoxy]benzaldehyde is sourced from PubChem (CID 143861304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).