1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-methylethanamine

C13H20FNS — CID 43286064

IUPAC1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-methylethanamine
SMILESCCC(C)Sc1ccc(F)cc1C(C)NC
InChIInChI=1S/C13H20FNS/c1-5-9(2)16-13-7-6-11(14)8-12(13)10(3)15-4/h6-10,15H,5H2,1-4H3
InChIKeyBUJATRGWAVJYEX-UHFFFAOYSA-N
MW241.37 g/mol
LogP4.00
Rot. Bonds5

About 1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-methylethanamine

1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-methylethanamine (PubChem CID 43286064) has the molecular formula C13H20FNS and a molecular weight of 241.37 g/mol. Its IUPAC name is 1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-methylethanamine
PubChem CID43286064
Molecular FormulaC13H20FNS
Molecular Weight241.37 g/mol
Exact Mass241.13
IUPAC Name1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-methylethanamine
SMILESCCC(C)Sc1ccc(F)cc1C(C)NC
InChIInChI=1S/C13H20FNS/c1-5-9(2)16-13-7-6-11(14)8-12(13)10(3)15-4/h6-10,15H,5H2,1-4H3
InChIKeyBUJATRGWAVJYEX-UHFFFAOYSA-N
XLogP4.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-methylethanamine (CID 43286064) is 1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-methylethanamine is CCC(C)Sc1ccc(F)cc1C(C)NC.
What is the InChIKey of 1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-methylethanamine?
The InChIKey is BUJATRGWAVJYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNS/c1-5-9(2)16-13-7-6-11(14)8-12(13)10(3)15-4/h6-10,15H,5H2,1-4H3.
What are the key properties of 1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-methylethanamine?
1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-methylethanamine has a molecular weight of 241.37 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 43286064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).