2-[(2-fluorophenyl)sulfanyl-methylamino]-2-methylpropanal

C11H14FNOS — CID 144522472

IUPAC2-[(2-fluorophenyl)sulfanyl-methylamino]-2-methylpropanal
SMILESCN(Sc1ccccc1F)C(C)(C)C=O
InChIInChI=1S/C11H14FNOS/c1-11(2,8-14)13(3)15-10-7-5-4-6-9(10)12/h4-8H,1-3H3
InChIKeyNAJWCYCSVSGRKR-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.74
Rot. Bonds4

About 2-[(2-fluorophenyl)sulfanyl-methylamino]-2-methylpropanal

2-[(2-fluorophenyl)sulfanyl-methylamino]-2-methylpropanal (PubChem CID 144522472) has the molecular formula C11H14FNOS and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)sulfanyl-methylamino]-2-methylpropanal.

Molecular Properties

Compound Name2-[(2-fluorophenyl)sulfanyl-methylamino]-2-methylpropanal
PubChem CID144522472
Molecular FormulaC11H14FNOS
Molecular Weight227.30 g/mol
Exact Mass227.08
IUPAC Name2-[(2-fluorophenyl)sulfanyl-methylamino]-2-methylpropanal
SMILESCN(Sc1ccccc1F)C(C)(C)C=O
InChIInChI=1S/C11H14FNOS/c1-11(2,8-14)13(3)15-10-7-5-4-6-9(10)12/h4-8H,1-3H3
InChIKeyNAJWCYCSVSGRKR-UHFFFAOYSA-N
XLogP2.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.74
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-[(2-fluorophenyl)sulfanyl-methylamino]-2-methylpropanal?
The IUPAC name of 2-[(2-fluorophenyl)sulfanyl-methylamino]-2-methylpropanal (CID 144522472) is 2-[(2-fluorophenyl)sulfanyl-methylamino]-2-methylpropanal.
What is the SMILES notation for 2-[(2-fluorophenyl)sulfanyl-methylamino]-2-methylpropanal?
The canonical SMILES for 2-[(2-fluorophenyl)sulfanyl-methylamino]-2-methylpropanal is CN(Sc1ccccc1F)C(C)(C)C=O.
What is the InChIKey of 2-[(2-fluorophenyl)sulfanyl-methylamino]-2-methylpropanal?
The InChIKey is NAJWCYCSVSGRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNOS/c1-11(2,8-14)13(3)15-10-7-5-4-6-9(10)12/h4-8H,1-3H3.
What are the key properties of 2-[(2-fluorophenyl)sulfanyl-methylamino]-2-methylpropanal?
2-[(2-fluorophenyl)sulfanyl-methylamino]-2-methylpropanal has a molecular weight of 227.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)sulfanyl-methylamino]-2-methylpropanal is sourced from PubChem (CID 144522472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).