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

C12H16FNOS — CID 144522581

IUPAC2-[ethyl-(2-fluorophenyl)sulfanylamino]-2-methylpropanal
SMILESCCN(Sc1ccccc1F)C(C)(C)C=O
InChIInChI=1S/C12H16FNOS/c1-4-14(12(2,3)9-15)16-11-8-6-5-7-10(11)13/h5-9H,4H2,1-3H3
InChIKeyBGXNNTNLSVKNBE-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.13
Rot. Bonds5

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

2-[ethyl-(2-fluorophenyl)sulfanylamino]-2-methylpropanal (PubChem CID 144522581) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-[ethyl-(2-fluorophenyl)sulfanylamino]-2-methylpropanal.

Molecular Properties

Compound Name2-[ethyl-(2-fluorophenyl)sulfanylamino]-2-methylpropanal
PubChem CID144522581
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name2-[ethyl-(2-fluorophenyl)sulfanylamino]-2-methylpropanal
SMILESCCN(Sc1ccccc1F)C(C)(C)C=O
InChIInChI=1S/C12H16FNOS/c1-4-14(12(2,3)9-15)16-11-8-6-5-7-10(11)13/h5-9H,4H2,1-3H3
InChIKeyBGXNNTNLSVKNBE-UHFFFAOYSA-N
XLogP3.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.13
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-fluorophenyl)sulfanylamino]-2-methylpropanal?
The IUPAC name of 2-[ethyl-(2-fluorophenyl)sulfanylamino]-2-methylpropanal (CID 144522581) is 2-[ethyl-(2-fluorophenyl)sulfanylamino]-2-methylpropanal.
What is the SMILES notation for 2-[ethyl-(2-fluorophenyl)sulfanylamino]-2-methylpropanal?
The canonical SMILES for 2-[ethyl-(2-fluorophenyl)sulfanylamino]-2-methylpropanal is CCN(Sc1ccccc1F)C(C)(C)C=O.
What is the InChIKey of 2-[ethyl-(2-fluorophenyl)sulfanylamino]-2-methylpropanal?
The InChIKey is BGXNNTNLSVKNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOS/c1-4-14(12(2,3)9-15)16-11-8-6-5-7-10(11)13/h5-9H,4H2,1-3H3.
What are the key properties of 2-[ethyl-(2-fluorophenyl)sulfanylamino]-2-methylpropanal?
2-[ethyl-(2-fluorophenyl)sulfanylamino]-2-methylpropanal has a molecular weight of 241.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(2-fluorophenyl)sulfanylamino]-2-methylpropanal is sourced from PubChem (CID 144522581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).