2-[ethyl-(2-methylphenyl)sulfanylamino]-2-methylpropanal

C13H19NOS — CID 144522265

IUPAC2-[ethyl-(2-methylphenyl)sulfanylamino]-2-methylpropanal
SMILESCCN(Sc1ccccc1C)C(C)(C)C=O
InChIInChI=1S/C13H19NOS/c1-5-14(13(3,4)10-15)16-12-9-7-6-8-11(12)2/h6-10H,5H2,1-4H3
InChIKeyFIEUECFWDALTDR-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.30
Rot. Bonds5

About 2-[ethyl-(2-methylphenyl)sulfanylamino]-2-methylpropanal

2-[ethyl-(2-methylphenyl)sulfanylamino]-2-methylpropanal (PubChem CID 144522265) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-[ethyl-(2-methylphenyl)sulfanylamino]-2-methylpropanal.

Molecular Properties

Compound Name2-[ethyl-(2-methylphenyl)sulfanylamino]-2-methylpropanal
PubChem CID144522265
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2-[ethyl-(2-methylphenyl)sulfanylamino]-2-methylpropanal
SMILESCCN(Sc1ccccc1C)C(C)(C)C=O
InChIInChI=1S/C13H19NOS/c1-5-14(13(3,4)10-15)16-12-9-7-6-8-11(12)2/h6-10H,5H2,1-4H3
InChIKeyFIEUECFWDALTDR-UHFFFAOYSA-N
XLogP3.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(2-methylphenyl)sulfanylamino]-2-methylpropanal?
The IUPAC name of 2-[ethyl-(2-methylphenyl)sulfanylamino]-2-methylpropanal (CID 144522265) is 2-[ethyl-(2-methylphenyl)sulfanylamino]-2-methylpropanal.
What is the SMILES notation for 2-[ethyl-(2-methylphenyl)sulfanylamino]-2-methylpropanal?
The canonical SMILES for 2-[ethyl-(2-methylphenyl)sulfanylamino]-2-methylpropanal is CCN(Sc1ccccc1C)C(C)(C)C=O.
What is the InChIKey of 2-[ethyl-(2-methylphenyl)sulfanylamino]-2-methylpropanal?
The InChIKey is FIEUECFWDALTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-5-14(13(3,4)10-15)16-12-9-7-6-8-11(12)2/h6-10H,5H2,1-4H3.
What are the key properties of 2-[ethyl-(2-methylphenyl)sulfanylamino]-2-methylpropanal?
2-[ethyl-(2-methylphenyl)sulfanylamino]-2-methylpropanal has a molecular weight of 237.37 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(2-methylphenyl)sulfanylamino]-2-methylpropanal is sourced from PubChem (CID 144522265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).