2-[(2,4-difluorophenyl)sulfanylamino]-2-methylpropanal

C10H11F2NOS — CID 144522272

IUPAC2-[(2,4-difluorophenyl)sulfanylamino]-2-methylpropanal
SMILESCC(C)(C=O)NSc1ccc(F)cc1F
InChIInChI=1S/C10H11F2NOS/c1-10(2,6-14)13-15-9-4-3-7(11)5-8(9)12/h3-6,13H,1-2H3
InChIKeySFHFVQCEYPDUEO-UHFFFAOYSA-N
MW231.27 g/mol
LogP2.54
Rot. Bonds4

About 2-[(2,4-difluorophenyl)sulfanylamino]-2-methylpropanal

2-[(2,4-difluorophenyl)sulfanylamino]-2-methylpropanal (PubChem CID 144522272) has the molecular formula C10H11F2NOS and a molecular weight of 231.27 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)sulfanylamino]-2-methylpropanal.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)sulfanylamino]-2-methylpropanal
PubChem CID144522272
Molecular FormulaC10H11F2NOS
Molecular Weight231.27 g/mol
Exact Mass231.05
IUPAC Name2-[(2,4-difluorophenyl)sulfanylamino]-2-methylpropanal
SMILESCC(C)(C=O)NSc1ccc(F)cc1F
InChIInChI=1S/C10H11F2NOS/c1-10(2,6-14)13-15-9-4-3-7(11)5-8(9)12/h3-6,13H,1-2H3
InChIKeySFHFVQCEYPDUEO-UHFFFAOYSA-N
XLogP2.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 52.54
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-[(2,4-difluorophenyl)sulfanylamino]-2-methylpropanal?
The IUPAC name of 2-[(2,4-difluorophenyl)sulfanylamino]-2-methylpropanal (CID 144522272) is 2-[(2,4-difluorophenyl)sulfanylamino]-2-methylpropanal.
What is the SMILES notation for 2-[(2,4-difluorophenyl)sulfanylamino]-2-methylpropanal?
The canonical SMILES for 2-[(2,4-difluorophenyl)sulfanylamino]-2-methylpropanal is CC(C)(C=O)NSc1ccc(F)cc1F.
What is the InChIKey of 2-[(2,4-difluorophenyl)sulfanylamino]-2-methylpropanal?
The InChIKey is SFHFVQCEYPDUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NOS/c1-10(2,6-14)13-15-9-4-3-7(11)5-8(9)12/h3-6,13H,1-2H3.
What are the key properties of 2-[(2,4-difluorophenyl)sulfanylamino]-2-methylpropanal?
2-[(2,4-difluorophenyl)sulfanylamino]-2-methylpropanal has a molecular weight of 231.27 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)sulfanylamino]-2-methylpropanal is sourced from PubChem (CID 144522272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).