2-[(3-fluorophenyl)sulfanylamino]-2-methylpropanal

C10H12FNOS — CID 144522969

IUPAC2-[(3-fluorophenyl)sulfanylamino]-2-methylpropanal
SMILESCC(C)(C=O)NSc1cccc(F)c1
InChIInChI=1S/C10H12FNOS/c1-10(2,7-13)12-14-9-5-3-4-8(11)6-9/h3-7,12H,1-2H3
InChIKeyKIJIDZKUYWJTOP-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.40
Rot. Bonds4

About 2-[(3-fluorophenyl)sulfanylamino]-2-methylpropanal

2-[(3-fluorophenyl)sulfanylamino]-2-methylpropanal (PubChem CID 144522969) has the molecular formula C10H12FNOS and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)sulfanylamino]-2-methylpropanal.

Molecular Properties

Compound Name2-[(3-fluorophenyl)sulfanylamino]-2-methylpropanal
PubChem CID144522969
Molecular FormulaC10H12FNOS
Molecular Weight213.28 g/mol
Exact Mass213.06
IUPAC Name2-[(3-fluorophenyl)sulfanylamino]-2-methylpropanal
SMILESCC(C)(C=O)NSc1cccc(F)c1
InChIInChI=1S/C10H12FNOS/c1-10(2,7-13)12-14-9-5-3-4-8(11)6-9/h3-7,12H,1-2H3
InChIKeyKIJIDZKUYWJTOP-UHFFFAOYSA-N
XLogP2.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.40
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-[(3-fluorophenyl)sulfanylamino]-2-methylpropanal?
The IUPAC name of 2-[(3-fluorophenyl)sulfanylamino]-2-methylpropanal (CID 144522969) is 2-[(3-fluorophenyl)sulfanylamino]-2-methylpropanal.
What is the SMILES notation for 2-[(3-fluorophenyl)sulfanylamino]-2-methylpropanal?
The canonical SMILES for 2-[(3-fluorophenyl)sulfanylamino]-2-methylpropanal is CC(C)(C=O)NSc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)sulfanylamino]-2-methylpropanal?
The InChIKey is KIJIDZKUYWJTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNOS/c1-10(2,7-13)12-14-9-5-3-4-8(11)6-9/h3-7,12H,1-2H3.
What are the key properties of 2-[(3-fluorophenyl)sulfanylamino]-2-methylpropanal?
2-[(3-fluorophenyl)sulfanylamino]-2-methylpropanal has a molecular weight of 213.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)sulfanylamino]-2-methylpropanal is sourced from PubChem (CID 144522969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).