3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanoic acid

C7H12F3NO2S — CID 87524637

IUPAC3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanoic acid
SMILESCSCC(NC(C)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO2S/c1-4(7(8,9)10)11-5(3-14-2)6(12)13/h4-5,11H,3H2,1-2H3,(H,12,13)
InChIKeyQIMDWSCRTCODEM-UHFFFAOYSA-N
MW231.24 g/mol
LogP1.34
Rot. Bonds5

About 3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanoic acid

3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanoic acid (PubChem CID 87524637) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is 3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanoic acid
PubChem CID87524637
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Name3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanoic acid
SMILESCSCC(NC(C)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO2S/c1-4(7(8,9)10)11-5(3-14-2)6(12)13/h4-5,11H,3H2,1-2H3,(H,12,13)
InChIKeyQIMDWSCRTCODEM-UHFFFAOYSA-N
XLogP1.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanoic acid?
The IUPAC name of 3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanoic acid (CID 87524637) is 3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanoic acid?
The canonical SMILES for 3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanoic acid is CSCC(NC(C)C(F)(F)F)C(=O)O.
What is the InChIKey of 3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanoic acid?
The InChIKey is QIMDWSCRTCODEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c1-4(7(8,9)10)11-5(3-14-2)6(12)13/h4-5,11H,3H2,1-2H3,(H,12,13).
What are the key properties of 3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanoic acid?
3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanoic acid has a molecular weight of 231.24 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanoic acid is sourced from PubChem (CID 87524637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).