[4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid

C8H13F3N2O3S — CID 130236559

IUPAC[4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
SMILESCSCCC(NC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2O3S/c1-17-3-2-5(13-7(15)16)6(14)12-4-8(9,10)11/h5,13H,2-4H2,1H3,(H,12,14)(H,15,16)
InChIKeyDWKYGXVZHFSWBB-UHFFFAOYSA-N
MW274.26 g/mol
LogP1.05
Rot. Bonds6

About [4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid

[4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid (PubChem CID 130236559) has the molecular formula C8H13F3N2O3S and a molecular weight of 274.26 g/mol. Its IUPAC name is [4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
PubChem CID130236559
Molecular FormulaC8H13F3N2O3S
Molecular Weight274.26 g/mol
Exact Mass274.06
IUPAC Name[4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
SMILESCSCCC(NC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2O3S/c1-17-3-2-5(13-7(15)16)6(14)12-4-8(9,10)11/h5,13H,2-4H2,1H3,(H,12,14)(H,15,16)
InChIKeyDWKYGXVZHFSWBB-UHFFFAOYSA-N
XLogP1.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid?
The IUPAC name of [4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid (CID 130236559) is [4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid.
What is the SMILES notation for [4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid?
The canonical SMILES for [4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid is CSCCC(NC(=O)O)C(=O)NCC(F)(F)F.
What is the InChIKey of [4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid?
The InChIKey is DWKYGXVZHFSWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3S/c1-17-3-2-5(13-7(15)16)6(14)12-4-8(9,10)11/h5,13H,2-4H2,1H3,(H,12,14)(H,15,16).
What are the key properties of [4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid?
[4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid has a molecular weight of 274.26 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid is sourced from PubChem (CID 130236559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).