(1S)-1-[2-(2,4-dimethylphenyl)sulfanyl-5-fluorophenyl]ethanamine

C16H18FNS — CID 29287300

IUPAC(1S)-1-[2-(2,4-dimethylphenyl)sulfanyl-5-fluorophenyl]ethanamine
SMILESCc1ccc(Sc2ccc(F)cc2[C@H](C)N)c(C)c1
InChIInChI=1S/C16H18FNS/c1-10-4-6-15(11(2)8-10)19-16-7-5-13(17)9-14(16)12(3)18/h4-9,12H,18H2,1-3H3/t12-/m0/s1
InChIKeyYKESEPVAWZKMOS-LBPRGKRZSA-N
MW275.39 g/mol
LogP4.61
Rot. Bonds3

About (1S)-1-[2-(2,4-dimethylphenyl)sulfanyl-5-fluorophenyl]ethanamine

(1S)-1-[2-(2,4-dimethylphenyl)sulfanyl-5-fluorophenyl]ethanamine (PubChem CID 29287300) has the molecular formula C16H18FNS and a molecular weight of 275.39 g/mol. Its IUPAC name is (1S)-1-[2-(2,4-dimethylphenyl)sulfanyl-5-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(2,4-dimethylphenyl)sulfanyl-5-fluorophenyl]ethanamine
PubChem CID29287300
Molecular FormulaC16H18FNS
Molecular Weight275.39 g/mol
Exact Mass275.11
IUPAC Name(1S)-1-[2-(2,4-dimethylphenyl)sulfanyl-5-fluorophenyl]ethanamine
SMILESCc1ccc(Sc2ccc(F)cc2[C@H](C)N)c(C)c1
InChIInChI=1S/C16H18FNS/c1-10-4-6-15(11(2)8-10)19-16-7-5-13(17)9-14(16)12(3)18/h4-9,12H,18H2,1-3H3/t12-/m0/s1
InChIKeyYKESEPVAWZKMOS-LBPRGKRZSA-N
XLogP4.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(2,4-dimethylphenyl)sulfanyl-5-fluorophenyl]ethanamine?
The IUPAC name of (1S)-1-[2-(2,4-dimethylphenyl)sulfanyl-5-fluorophenyl]ethanamine (CID 29287300) is (1S)-1-[2-(2,4-dimethylphenyl)sulfanyl-5-fluorophenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(2,4-dimethylphenyl)sulfanyl-5-fluorophenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(2,4-dimethylphenyl)sulfanyl-5-fluorophenyl]ethanamine is Cc1ccc(Sc2ccc(F)cc2[C@H](C)N)c(C)c1.
What is the InChIKey of (1S)-1-[2-(2,4-dimethylphenyl)sulfanyl-5-fluorophenyl]ethanamine?
The InChIKey is YKESEPVAWZKMOS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18FNS/c1-10-4-6-15(11(2)8-10)19-16-7-5-13(17)9-14(16)12(3)18/h4-9,12H,18H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-1-[2-(2,4-dimethylphenyl)sulfanyl-5-fluorophenyl]ethanamine?
(1S)-1-[2-(2,4-dimethylphenyl)sulfanyl-5-fluorophenyl]ethanamine has a molecular weight of 275.39 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(2,4-dimethylphenyl)sulfanyl-5-fluorophenyl]ethanamine is sourced from PubChem (CID 29287300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).