4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde

C13H8BrNO3S — CID 63801892

IUPAC4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde
SMILESO=Cc1ccc(Sc2cccc(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8BrNO3S/c14-10-2-1-3-11(7-10)19-13-5-4-9(8-16)6-12(13)15(17)18/h1-8H
InChIKeySMRIGZCWORONGV-UHFFFAOYSA-N
MW338.18 g/mol
LogP4.32
Rot. Bonds4

About 4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde

4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde (PubChem CID 63801892) has the molecular formula C13H8BrNO3S and a molecular weight of 338.18 g/mol. Its IUPAC name is 4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde
PubChem CID63801892
Molecular FormulaC13H8BrNO3S
Molecular Weight338.18 g/mol
Exact Mass336.94
IUPAC Name4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde
SMILESO=Cc1ccc(Sc2cccc(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8BrNO3S/c14-10-2-1-3-11(7-10)19-13-5-4-9(8-16)6-12(13)15(17)18/h1-8H
InChIKeySMRIGZCWORONGV-UHFFFAOYSA-N
XLogP4.32
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-bromophenyl)sulfanyl-3-nitrophenyl]ethanol
CID 63835969
4-bromo-3-nitrobenzaldehyde
CID 808792
[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylidenehydrazine
CID 168531272
4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde
CID 9112021
5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile
CID 115501636
N-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine
CID 126117687
(4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate
CID 9111101
2-(4-formyl-2-nitrophenyl)sulfanylacetic acid
CID 597325
4-bromo-3,5-dinitrobenzaldehyde
CID 91286899
4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde
CID 63803385
3-bromobenzaldehyde;hydrobromide
CID 87841856
4-hydroxy-3-nitrobenzaldehyde
CID 18169

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde?
The IUPAC name of 4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde (CID 63801892) is 4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde?
The canonical SMILES for 4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde is O=Cc1ccc(Sc2cccc(Br)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde?
The InChIKey is SMRIGZCWORONGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO3S/c14-10-2-1-3-11(7-10)19-13-5-4-9(8-16)6-12(13)15(17)18/h1-8H.
What are the key properties of 4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde?
4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde has a molecular weight of 338.18 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde is sourced from PubChem (CID 63801892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).