methyl 2-amino-4-(trifluoromethylsulfanyl)butanoate

C6H10F3NO2S — CID 11127699

IUPACmethyl 2-amino-4-(trifluoromethylsulfanyl)butanoate
SMILESCOC(=O)C(N)CCSC(F)(F)F
InChIInChI=1S/C6H10F3NO2S/c1-12-5(11)4(10)2-3-13-6(7,8)9/h4H,2-3,10H2,1H3
InChIKeyDTALGEBYGIEZOU-UHFFFAOYSA-N
MW217.21 g/mol
LogP1.13
Rot. Bonds4

About methyl 2-amino-4-(trifluoromethylsulfanyl)butanoate

methyl 2-amino-4-(trifluoromethylsulfanyl)butanoate (PubChem CID 11127699) has the molecular formula C6H10F3NO2S and a molecular weight of 217.21 g/mol. Its IUPAC name is methyl 2-amino-4-(trifluoromethylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(trifluoromethylsulfanyl)butanoate
PubChem CID11127699
Molecular FormulaC6H10F3NO2S
Molecular Weight217.21 g/mol
Exact Mass217.04
IUPAC Namemethyl 2-amino-4-(trifluoromethylsulfanyl)butanoate
SMILESCOC(=O)C(N)CCSC(F)(F)F
InChIInChI=1S/C6H10F3NO2S/c1-12-5(11)4(10)2-3-13-6(7,8)9/h4H,2-3,10H2,1H3
InChIKeyDTALGEBYGIEZOU-UHFFFAOYSA-N
XLogP1.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-5-(trifluoromethylsulfanyl)pentan-2-one
CID 143500605
methyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 122585346
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
methyl (2R)-2-amino-4-fluorobutanoate
CID 124512753
methyl (2S)-2-amino-4-methylsulfanylbutanoate;platinum(2+);dichloride
CID 138397899
methyl 2-amino-6,6,6-trifluoro-5-hydroxyhexanoate
CID 90115107
methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate
CID 116615466
methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
CID 44717559
methyl 2-aminopentanoate
CID 533890
methyl 2-amino-5-fluoropentanoate
CID 81106108
methyl 2-amino-4-sulfamoylbutanoate
CID 54407912
methyl 2-amino-6-fluoro-5,5-bis(fluoromethyl)hexanoate
CID 174676834

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(trifluoromethylsulfanyl)butanoate?
The IUPAC name of methyl 2-amino-4-(trifluoromethylsulfanyl)butanoate (CID 11127699) is methyl 2-amino-4-(trifluoromethylsulfanyl)butanoate.
What is the SMILES notation for methyl 2-amino-4-(trifluoromethylsulfanyl)butanoate?
The canonical SMILES for methyl 2-amino-4-(trifluoromethylsulfanyl)butanoate is COC(=O)C(N)CCSC(F)(F)F.
What is the InChIKey of methyl 2-amino-4-(trifluoromethylsulfanyl)butanoate?
The InChIKey is DTALGEBYGIEZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2S/c1-12-5(11)4(10)2-3-13-6(7,8)9/h4H,2-3,10H2,1H3.
What are the key properties of methyl 2-amino-4-(trifluoromethylsulfanyl)butanoate?
methyl 2-amino-4-(trifluoromethylsulfanyl)butanoate has a molecular weight of 217.21 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(trifluoromethylsulfanyl)butanoate is sourced from PubChem (CID 11127699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).