methyl 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate

C8H14F3NO2S — CID 60997986

IUPACmethyl 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate
SMILESCOC(=O)C(CCSC)NCC(F)(F)F
InChIInChI=1S/C8H14F3NO2S/c1-14-7(13)6(3-4-15-2)12-5-8(9,10)11/h6,12H,3-5H2,1-2H3
InChIKeyPGQKSRAVRBPOKM-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.43
Rot. Bonds6

About methyl 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate

methyl 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate (PubChem CID 60997986) has the molecular formula C8H14F3NO2S and a molecular weight of 245.27 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate
PubChem CID60997986
Molecular FormulaC8H14F3NO2S
Molecular Weight245.27 g/mol
Exact Mass245.07
IUPAC Namemethyl 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate
SMILESCOC(=O)C(CCSC)NCC(F)(F)F
InChIInChI=1S/C8H14F3NO2S/c1-14-7(13)6(3-4-15-2)12-5-8(9,10)11/h6,12H,3-5H2,1-2H3
InChIKeyPGQKSRAVRBPOKM-UHFFFAOYSA-N
XLogP1.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
methyl (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoate
CID 57183267
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
(2S)-2-amino-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;hydrochloride
CID 119290996
tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 130236520
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 130294159
methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate
CID 15575143
methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate
CID 2736110
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoate
CID 106248338
4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid
CID 87668434

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate (CID 60997986) is methyl 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate is COC(=O)C(CCSC)NCC(F)(F)F.
What is the InChIKey of methyl 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate?
The InChIKey is PGQKSRAVRBPOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2S/c1-14-7(13)6(3-4-15-2)12-5-8(9,10)11/h6,12H,3-5H2,1-2H3.
What are the key properties of methyl 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate?
methyl 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate has a molecular weight of 245.27 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate is sourced from PubChem (CID 60997986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).