(2S)-3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol

C6H8F3N3OS — CID 51922100

IUPAC(2S)-3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol
SMILESNC[C@@](O)(c1cnc(N)s1)C(F)(F)F
InChIInChI=1S/C6H8F3N3OS/c7-6(8,9)5(13,2-10)3-1-12-4(11)14-3/h1,13H,2,10H2,(H2,11,12)/t5-/m1/s1
InChIKeyJMMQXMOHKLQRIM-RXMQYKEDSA-N
MW227.21 g/mol
LogP0.43
Rot. Bonds2

About (2S)-3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol

(2S)-3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 51922100) has the molecular formula C6H8F3N3OS and a molecular weight of 227.21 g/mol. Its IUPAC name is (2S)-3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID51922100
Molecular FormulaC6H8F3N3OS
Molecular Weight227.21 g/mol
Exact Mass227.03
IUPAC Name(2S)-3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol
SMILESNC[C@@](O)(c1cnc(N)s1)C(F)(F)F
InChIInChI=1S/C6H8F3N3OS/c7-6(8,9)5(13,2-10)3-1-12-4(11)14-3/h1,13H,2,10H2,(H2,11,12)/t5-/m1/s1
InChIKeyJMMQXMOHKLQRIM-RXMQYKEDSA-N
XLogP0.43
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol (CID 51922100) is (2S)-3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol is NC[C@@](O)(c1cnc(N)s1)C(F)(F)F.
What is the InChIKey of (2S)-3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is JMMQXMOHKLQRIM-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H8F3N3OS/c7-6(8,9)5(13,2-10)3-1-12-4(11)14-3/h1,13H,2,10H2,(H2,11,12)/t5-/m1/s1.
What are the key properties of (2S)-3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol?
(2S)-3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 227.21 g/mol, XLogP of 0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 51922100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).