2-methylsulfanylethanamine;2,2,2-trifluoroacetic acid

C5H10F3NO2S — CID 87855469

IUPAC2-methylsulfanylethanamine;2,2,2-trifluoroacetic acid
SMILESCSCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C3H9NS.C2HF3O2/c1-5-3-2-4;3-2(4,5)1(6)7/h2-4H2,1H3;(H,6,7)
InChIKeyGMRLMZXWKWWSHS-UHFFFAOYSA-N
MW205.20 g/mol
LogP0.94
Rot. Bonds2

About 2-methylsulfanylethanamine;2,2,2-trifluoroacetic acid

2-methylsulfanylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 87855469) has the molecular formula C5H10F3NO2S and a molecular weight of 205.20 g/mol. Its IUPAC name is 2-methylsulfanylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methylsulfanylethanamine;2,2,2-trifluoroacetic acid
PubChem CID87855469
Molecular FormulaC5H10F3NO2S
Molecular Weight205.20 g/mol
Exact Mass205.04
IUPAC Name2-methylsulfanylethanamine;2,2,2-trifluoroacetic acid
SMILESCSCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C3H9NS.C2HF3O2/c1-5-3-2-4;3-2(4,5)1(6)7/h2-4H2,1H3;(H,6,7)
InChIKeyGMRLMZXWKWWSHS-UHFFFAOYSA-N
XLogP0.94
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methylsulfanylethanamine;2,2,2-trifluoroacetic acid (CID 87855469) is 2-methylsulfanylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methylsulfanylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methylsulfanylethanamine;2,2,2-trifluoroacetic acid is CSCCN.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methylsulfanylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is GMRLMZXWKWWSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NS.C2HF3O2/c1-5-3-2-4;3-2(4,5)1(6)7/h2-4H2,1H3;(H,6,7).
What are the key properties of 2-methylsulfanylethanamine;2,2,2-trifluoroacetic acid?
2-methylsulfanylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 205.20 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87855469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).