(2S)-N-ethyl-1-(4-fluorophenyl)sulfanylpentan-2-amine

C13H20FNS — CID 142099428

IUPAC(2S)-N-ethyl-1-(4-fluorophenyl)sulfanylpentan-2-amine
SMILESCCC[C@@H](CSc1ccc(F)cc1)NCC
InChIInChI=1S/C13H20FNS/c1-3-5-12(15-4-2)10-16-13-8-6-11(14)7-9-13/h6-9,12,15H,3-5,10H2,1-2H3/t12-/m0/s1
InChIKeyNGQIPBAUHLMCIL-LBPRGKRZSA-N
MW241.38 g/mol
LogP3.70
Rot. Bonds7

About (2S)-N-ethyl-1-(4-fluorophenyl)sulfanylpentan-2-amine

(2S)-N-ethyl-1-(4-fluorophenyl)sulfanylpentan-2-amine (PubChem CID 142099428) has the molecular formula C13H20FNS and a molecular weight of 241.38 g/mol. Its IUPAC name is (2S)-N-ethyl-1-(4-fluorophenyl)sulfanylpentan-2-amine.

Molecular Properties

Compound Name(2S)-N-ethyl-1-(4-fluorophenyl)sulfanylpentan-2-amine
PubChem CID142099428
Molecular FormulaC13H20FNS
Molecular Weight241.38 g/mol
Exact Mass241.13
IUPAC Name(2S)-N-ethyl-1-(4-fluorophenyl)sulfanylpentan-2-amine
SMILESCCC[C@@H](CSc1ccc(F)cc1)NCC
InChIInChI=1S/C13H20FNS/c1-3-5-12(15-4-2)10-16-13-8-6-11(14)7-9-13/h6-9,12,15H,3-5,10H2,1-2H3/t12-/m0/s1
InChIKeyNGQIPBAUHLMCIL-LBPRGKRZSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-1-(4-fluorophenyl)sulfanylpentan-2-amine?
The IUPAC name of (2S)-N-ethyl-1-(4-fluorophenyl)sulfanylpentan-2-amine (CID 142099428) is (2S)-N-ethyl-1-(4-fluorophenyl)sulfanylpentan-2-amine.
What is the SMILES notation for (2S)-N-ethyl-1-(4-fluorophenyl)sulfanylpentan-2-amine?
The canonical SMILES for (2S)-N-ethyl-1-(4-fluorophenyl)sulfanylpentan-2-amine is CCC[C@@H](CSc1ccc(F)cc1)NCC.
What is the InChIKey of (2S)-N-ethyl-1-(4-fluorophenyl)sulfanylpentan-2-amine?
The InChIKey is NGQIPBAUHLMCIL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20FNS/c1-3-5-12(15-4-2)10-16-13-8-6-11(14)7-9-13/h6-9,12,15H,3-5,10H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-N-ethyl-1-(4-fluorophenyl)sulfanylpentan-2-amine?
(2S)-N-ethyl-1-(4-fluorophenyl)sulfanylpentan-2-amine has a molecular weight of 241.38 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-1-(4-fluorophenyl)sulfanylpentan-2-amine is sourced from PubChem (CID 142099428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).