2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde

C14H11NO3S — CID 139661430

IUPAC2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde
SMILESO=Cc1ccccc1SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H11NO3S/c16-9-11-5-2-4-8-14(11)19-10-12-6-1-3-7-13(12)15(17)18/h1-9H,10H2
InChIKeyPPTWNHFLGLVFJL-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.70
Rot. Bonds5

About 2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde

2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde (PubChem CID 139661430) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde
PubChem CID139661430
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde
SMILESO=Cc1ccccc1SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H11NO3S/c16-9-11-5-2-4-8-14(11)19-10-12-6-1-3-7-13(12)15(17)18/h1-9H,10H2
InChIKeyPPTWNHFLGLVFJL-UHFFFAOYSA-N
XLogP3.70
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.70
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

2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene
CID 112786293
sodium 2-nitrobenzaldehyde
CID 23669302
(2-nitrophenyl)methyl thiohypofluorite
CID 156702153
4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300122
ethane;2-nitrobenzaldehyde
CID 91029364
ethanol;2-nitrobenzaldehyde
CID 175129011
4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole
CID 47096369
2-[(2-nitrophenyl)sulfonylmethyl]benzaldehyde
CID 87211863
6-[(2-nitrophenyl)methylsulfanyl]pyridazin-3-amine
CID 15032611
2-formyl-6-nitrophenolate
CID 4158950
4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555186
2-[(2-nitrophenyl)methylsulfanyl]ethanamine
CID 24697543

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde?
The IUPAC name of 2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde (CID 139661430) is 2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde.
What is the SMILES notation for 2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde?
The canonical SMILES for 2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde is O=Cc1ccccc1SCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde?
The InChIKey is PPTWNHFLGLVFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c16-9-11-5-2-4-8-14(11)19-10-12-6-1-3-7-13(12)15(17)18/h1-9H,10H2.
What are the key properties of 2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde?
2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde has a molecular weight of 273.31 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde is sourced from PubChem (CID 139661430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).