3-nitro-4-phenylsulfanylbenzaldehyde

C13H9NO3S — CID 606636

IUPAC3-nitro-4-phenylsulfanylbenzaldehyde
SMILESO=Cc1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9NO3S/c15-9-10-6-7-13(12(8-10)14(16)17)18-11-4-2-1-3-5-11/h1-9H
InChIKeyATBVFIKZUSBTDE-UHFFFAOYSA-N
MW259.29 g/mol
LogP3.56
Rot. Bonds4

About 3-nitro-4-phenylsulfanylbenzaldehyde

3-nitro-4-phenylsulfanylbenzaldehyde (PubChem CID 606636) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-nitro-4-phenylsulfanylbenzaldehyde.

Molecular Properties

Compound Name3-nitro-4-phenylsulfanylbenzaldehyde
PubChem CID606636
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name3-nitro-4-phenylsulfanylbenzaldehyde
SMILESO=Cc1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9NO3S/c15-9-10-6-7-13(12(8-10)14(16)17)18-11-4-2-1-3-5-11/h1-9H
InChIKeyATBVFIKZUSBTDE-UHFFFAOYSA-N
XLogP3.56
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.56
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

Acetophenone, 2-((p-nitrophenyl)thio)-
CID 36307
Benzoic acid, p-nitrothio-, S-(p-tolyl) ester
CID 34166
Sulfide, (4-acetyl-2-nitro)phenyl 2'-aminophenyl
CID 116016
3-((4-Methylphenyl)sulfonyl)-1-(3-nitrophenyl)-1-propanone
CID 4671958
1-[3-Nitro-4-(phenylthio)phenyl]ethan-1-one
CID 2818650
N,N-dimethyl-4-[(4-methylphenyl)sulfanyl]-3-nitrobenzenecarboxamide
CID 1475007
6-Methyl-2-(3-nitrophenyl)thiochromen-4-one
CID 10494225
S-Phenyl p-nitrothiobenzoate
CID 18408
5-(3-Nitrophenyl)thiophene-2-carbaldehyde
CID 390173
(E)-3-(4-methylsulfanylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 5378534
2-[(4-Carbamoyl-2-nitrophenyl)sulfanyl]acetic acid
CID 699454
2-(2-Nitrophenylthio)acetophenone
CID 4367929

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-phenylsulfanylbenzaldehyde?
The IUPAC name of 3-nitro-4-phenylsulfanylbenzaldehyde (CID 606636) is 3-nitro-4-phenylsulfanylbenzaldehyde.
What is the SMILES notation for 3-nitro-4-phenylsulfanylbenzaldehyde?
The canonical SMILES for 3-nitro-4-phenylsulfanylbenzaldehyde is O=Cc1ccc(Sc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-phenylsulfanylbenzaldehyde?
The InChIKey is ATBVFIKZUSBTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c15-9-10-6-7-13(12(8-10)14(16)17)18-11-4-2-1-3-5-11/h1-9H.
What are the key properties of 3-nitro-4-phenylsulfanylbenzaldehyde?
3-nitro-4-phenylsulfanylbenzaldehyde has a molecular weight of 259.29 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-phenylsulfanylbenzaldehyde is sourced from PubChem (CID 606636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).