(2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanoic acid

C6H10F3NO4S2 — CID 61144809

IUPAC(2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanoic acid
SMILESCSCC[C@H](NS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H10F3NO4S2/c1-15-3-2-4(5(11)12)10-16(13,14)6(7,8)9/h4,10H,2-3H2,1H3,(H,11,12)/t4-/m0/s1
InChIKeyDMJKTRXKVHLDNH-BYPYZUCNSA-N
MW281.28 g/mol
LogP0.63
Rot. Bonds6

About (2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanoic acid

(2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanoic acid (PubChem CID 61144809) has the molecular formula C6H10F3NO4S2 and a molecular weight of 281.28 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanoic acid
PubChem CID61144809
Molecular FormulaC6H10F3NO4S2
Molecular Weight281.28 g/mol
Exact Mass281.00
IUPAC Name(2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanoic acid
SMILESCSCC[C@H](NS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H10F3NO4S2/c1-15-3-2-4(5(11)12)10-16(13,14)6(7,8)9/h4,10H,2-3H2,1H3,(H,11,12)/t4-/m0/s1
InChIKeyDMJKTRXKVHLDNH-BYPYZUCNSA-N
XLogP0.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanoic acid (CID 61144809) is (2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanoic acid is CSCC[C@H](NS(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanoic acid?
The InChIKey is DMJKTRXKVHLDNH-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H10F3NO4S2/c1-15-3-2-4(5(11)12)10-16(13,14)6(7,8)9/h4,10H,2-3H2,1H3,(H,11,12)/t4-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanoic acid?
(2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanoic acid has a molecular weight of 281.28 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanoic acid is sourced from PubChem (CID 61144809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).