2-(3-methylsulfanyl-5-nitrophenyl)propanal

C10H11NO3S — CID 134639656

IUPAC2-(3-methylsulfanyl-5-nitrophenyl)propanal
SMILESCSc1cc(C(C)C=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO3S/c1-7(6-12)8-3-9(11(13)14)5-10(4-8)15-2/h3-7H,1-2H3
InChIKeyQUMYHTSIVYGPOZ-UHFFFAOYSA-N
MW225.27 g/mol
LogP2.62
Rot. Bonds4

About 2-(3-methylsulfanyl-5-nitrophenyl)propanal

2-(3-methylsulfanyl-5-nitrophenyl)propanal (PubChem CID 134639656) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-(3-methylsulfanyl-5-nitrophenyl)propanal.

Molecular Properties

Compound Name2-(3-methylsulfanyl-5-nitrophenyl)propanal
PubChem CID134639656
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name2-(3-methylsulfanyl-5-nitrophenyl)propanal
SMILESCSc1cc(C(C)C=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO3S/c1-7(6-12)8-3-9(11(13)14)5-10(4-8)15-2/h3-7H,1-2H3
InChIKeyQUMYHTSIVYGPOZ-UHFFFAOYSA-N
XLogP2.62
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanyl-5-nitrophenyl)propanal?
The IUPAC name of 2-(3-methylsulfanyl-5-nitrophenyl)propanal (CID 134639656) is 2-(3-methylsulfanyl-5-nitrophenyl)propanal.
What is the SMILES notation for 2-(3-methylsulfanyl-5-nitrophenyl)propanal?
The canonical SMILES for 2-(3-methylsulfanyl-5-nitrophenyl)propanal is CSc1cc(C(C)C=O)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-methylsulfanyl-5-nitrophenyl)propanal?
The InChIKey is QUMYHTSIVYGPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-7(6-12)8-3-9(11(13)14)5-10(4-8)15-2/h3-7H,1-2H3.
What are the key properties of 2-(3-methylsulfanyl-5-nitrophenyl)propanal?
2-(3-methylsulfanyl-5-nitrophenyl)propanal has a molecular weight of 225.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanyl-5-nitrophenyl)propanal is sourced from PubChem (CID 134639656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).