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

C14H22FNS — CID 43286063

IUPAC1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-ethylethanamine
SMILESCCNC(C)c1cc(F)ccc1SC(C)CC
InChIInChI=1S/C14H22FNS/c1-5-10(3)17-14-8-7-12(15)9-13(14)11(4)16-6-2/h7-11,16H,5-6H2,1-4H3
InChIKeyXRPGSWFBFASNDG-UHFFFAOYSA-N
MW255.40 g/mol
LogP4.39
Rot. Bonds6

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

1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-ethylethanamine (PubChem CID 43286063) has the molecular formula C14H22FNS and a molecular weight of 255.40 g/mol. Its IUPAC name is 1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-ethylethanamine.

Molecular Properties

Compound Name1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-ethylethanamine
PubChem CID43286063
Molecular FormulaC14H22FNS
Molecular Weight255.40 g/mol
Exact Mass255.15
IUPAC Name1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-ethylethanamine
SMILESCCNC(C)c1cc(F)ccc1SC(C)CC
InChIInChI=1S/C14H22FNS/c1-5-10(3)17-14-8-7-12(15)9-13(14)11(4)16-6-2/h7-11,16H,5-6H2,1-4H3
InChIKeyXRPGSWFBFASNDG-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 54.39
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-ethylethanamine?
The IUPAC name of 1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-ethylethanamine (CID 43286063) is 1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-ethylethanamine.
What is the SMILES notation for 1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-ethylethanamine?
The canonical SMILES for 1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-ethylethanamine is CCNC(C)c1cc(F)ccc1SC(C)CC.
What is the InChIKey of 1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-ethylethanamine?
The InChIKey is XRPGSWFBFASNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNS/c1-5-10(3)17-14-8-7-12(15)9-13(14)11(4)16-6-2/h7-11,16H,5-6H2,1-4H3.
What are the key properties of 1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-ethylethanamine?
1-(2-butan-2-ylsulfanyl-5-fluorophenyl)-N-ethylethanamine has a molecular weight of 255.40 g/mol, XLogP of 4.39, 6 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-ethylethanamine is sourced from PubChem (CID 43286063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).