(2S)-2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one;2,2,2-trifluoroacetic acid

C10H17F3N2O5S — CID 134519539

IUPAC(2S)-2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one;2,2,2-trifluoroacetic acid
SMILESCC[C@H](N)C(=O)N1CCS(=O)(=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H16N2O3S.C2HF3O2/c1-2-7(9)8(11)10-3-5-14(12,13)6-4-10;3-2(4,5)1(6)7/h7H,2-6,9H2,1H3;(H,6,7)/t7-;/m0./s1
InChIKeyJLLPURWYRQMKFI-FJXQXJEOSA-N
MW334.32 g/mol
LogP-0.39
Rot. Bonds2

About (2S)-2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one;2,2,2-trifluoroacetic acid

(2S)-2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 134519539) has the molecular formula C10H17F3N2O5S and a molecular weight of 334.32 g/mol. Its IUPAC name is (2S)-2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one;2,2,2-trifluoroacetic acid
PubChem CID134519539
Molecular FormulaC10H17F3N2O5S
Molecular Weight334.32 g/mol
Exact Mass334.08
IUPAC Name(2S)-2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one;2,2,2-trifluoroacetic acid
SMILESCC[C@H](N)C(=O)N1CCS(=O)(=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H16N2O3S.C2HF3O2/c1-2-7(9)8(11)10-3-5-14(12,13)6-4-10;3-2(4,5)1(6)7/h7H,2-6,9H2,1H3;(H,6,7)/t7-;/m0./s1
InChIKeyJLLPURWYRQMKFI-FJXQXJEOSA-N
XLogP-0.39
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one;2,2,2-trifluoroacetic acid (CID 134519539) is (2S)-2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one;2,2,2-trifluoroacetic acid is CC[C@H](N)C(=O)N1CCS(=O)(=O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is JLLPURWYRQMKFI-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H16N2O3S.C2HF3O2/c1-2-7(9)8(11)10-3-5-14(12,13)6-4-10;3-2(4,5)1(6)7/h7H,2-6,9H2,1H3;(H,6,7)/t7-;/m0./s1.
What are the key properties of (2S)-2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one;2,2,2-trifluoroacetic acid?
(2S)-2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 334.32 g/mol, XLogP of -0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134519539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).