2-methyl-2-[(3,4,5-trifluorophenyl)sulfanylamino]propanal

C10H10F3NOS — CID 144522381

IUPAC2-methyl-2-[(3,4,5-trifluorophenyl)sulfanylamino]propanal
SMILESCC(C)(C=O)NSc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H10F3NOS/c1-10(2,5-15)14-16-6-3-7(11)9(13)8(12)4-6/h3-5,14H,1-2H3
InChIKeyBPKKCCRBNIHJHO-UHFFFAOYSA-N
MW249.26 g/mol
LogP2.68
Rot. Bonds4

About 2-methyl-2-[(3,4,5-trifluorophenyl)sulfanylamino]propanal

2-methyl-2-[(3,4,5-trifluorophenyl)sulfanylamino]propanal (PubChem CID 144522381) has the molecular formula C10H10F3NOS and a molecular weight of 249.26 g/mol. Its IUPAC name is 2-methyl-2-[(3,4,5-trifluorophenyl)sulfanylamino]propanal.

Molecular Properties

Compound Name2-methyl-2-[(3,4,5-trifluorophenyl)sulfanylamino]propanal
PubChem CID144522381
Molecular FormulaC10H10F3NOS
Molecular Weight249.26 g/mol
Exact Mass249.04
IUPAC Name2-methyl-2-[(3,4,5-trifluorophenyl)sulfanylamino]propanal
SMILESCC(C)(C=O)NSc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H10F3NOS/c1-10(2,5-15)14-16-6-3-7(11)9(13)8(12)4-6/h3-5,14H,1-2H3
InChIKeyBPKKCCRBNIHJHO-UHFFFAOYSA-N
XLogP2.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-[(3,4,5-trifluorophenyl)sulfanylamino]propanal?
The IUPAC name of 2-methyl-2-[(3,4,5-trifluorophenyl)sulfanylamino]propanal (CID 144522381) is 2-methyl-2-[(3,4,5-trifluorophenyl)sulfanylamino]propanal.
What is the SMILES notation for 2-methyl-2-[(3,4,5-trifluorophenyl)sulfanylamino]propanal?
The canonical SMILES for 2-methyl-2-[(3,4,5-trifluorophenyl)sulfanylamino]propanal is CC(C)(C=O)NSc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-methyl-2-[(3,4,5-trifluorophenyl)sulfanylamino]propanal?
The InChIKey is BPKKCCRBNIHJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NOS/c1-10(2,5-15)14-16-6-3-7(11)9(13)8(12)4-6/h3-5,14H,1-2H3.
What are the key properties of 2-methyl-2-[(3,4,5-trifluorophenyl)sulfanylamino]propanal?
2-methyl-2-[(3,4,5-trifluorophenyl)sulfanylamino]propanal has a molecular weight of 249.26 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3,4,5-trifluorophenyl)sulfanylamino]propanal is sourced from PubChem (CID 144522381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).