2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylamino]propanal

C11H12F3NOS — CID 144522375

IUPAC2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylamino]propanal
SMILESCC(C)(C=O)NSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NOS/c1-10(2,7-16)15-17-9-5-3-4-8(6-9)11(12,13)14/h3-7,15H,1-2H3
InChIKeyZUNRNMRCPPRRGA-UHFFFAOYSA-N
MW263.28 g/mol
LogP3.28
Rot. Bonds4

About 2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylamino]propanal

2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylamino]propanal (PubChem CID 144522375) has the molecular formula C11H12F3NOS and a molecular weight of 263.28 g/mol. Its IUPAC name is 2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylamino]propanal.

Molecular Properties

Compound Name2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylamino]propanal
PubChem CID144522375
Molecular FormulaC11H12F3NOS
Molecular Weight263.28 g/mol
Exact Mass263.06
IUPAC Name2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylamino]propanal
SMILESCC(C)(C=O)NSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NOS/c1-10(2,7-16)15-17-9-5-3-4-8(6-9)11(12,13)14/h3-7,15H,1-2H3
InChIKeyZUNRNMRCPPRRGA-UHFFFAOYSA-N
XLogP3.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
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-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylamino]propanal?
The IUPAC name of 2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylamino]propanal (CID 144522375) is 2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylamino]propanal.
What is the SMILES notation for 2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylamino]propanal?
The canonical SMILES for 2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylamino]propanal is CC(C)(C=O)NSc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylamino]propanal?
The InChIKey is ZUNRNMRCPPRRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NOS/c1-10(2,7-16)15-17-9-5-3-4-8(6-9)11(12,13)14/h3-7,15H,1-2H3.
What are the key properties of 2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylamino]propanal?
2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylamino]propanal has a molecular weight of 263.28 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylamino]propanal is sourced from PubChem (CID 144522375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).