2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid

C9H16F3NO2S — CID 123605968

IUPAC2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid
SMILESNC(CSCCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO2S/c10-9(11,12)4-2-1-3-5-16-6-7(13)8(14)15/h7H,1-6,13H2,(H,14,15)
InChIKeyALVPDLZGAPEJGU-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.25
Rot. Bonds8

About 2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid

2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid (PubChem CID 123605968) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid
PubChem CID123605968
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid
SMILESNC(CSCCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO2S/c10-9(11,12)4-2-1-3-5-16-6-7(13)8(14)15/h7H,1-6,13H2,(H,14,15)
InChIKeyALVPDLZGAPEJGU-UHFFFAOYSA-N
XLogP2.25
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid
CID 14676649
(2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid
CID 14676652
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
5-[(2R)-2-amino-2-carboxyethyl]sulfanylpentanoic acid
CID 11665727
(2R)-2-amino-3-(3-aminopropylsulfanyl)propanoic acid
CID 15813262
(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid
CID 61147258
(2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic acid
CID 57060848
2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
CID 87341145
3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
CID 87340857
2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate
CID 174721857
2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
CID 5458409
(2S)-2-amino-3-(3-amino-3-oxopropyl)sulfanylpropanoic acid
CID 107772991

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid?
The IUPAC name of 2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid (CID 123605968) is 2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid?
The canonical SMILES for 2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid is NC(CSCCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid?
The InChIKey is ALVPDLZGAPEJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c10-9(11,12)4-2-1-3-5-16-6-7(13)8(14)15/h7H,1-6,13H2,(H,14,15).
What are the key properties of 2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid?
2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid has a molecular weight of 259.29 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid is sourced from PubChem (CID 123605968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).