(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one

C11H20N2OS — CID 119337142

IUPAC(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one
SMILESC[C@H](N)C(=O)N1CCSC2CCCCC21
InChIInChI=1S/C11H20N2OS/c1-8(12)11(14)13-6-7-15-10-5-3-2-4-9(10)13/h8-10H,2-7,12H2,1H3/t8-,9?,10?/m0/s1
InChIKeyVEXVACCSXRZXRZ-IDKOKCKLSA-N
MW228.36 g/mol
LogP1.22
Rot. Bonds1

About (2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one

(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one (PubChem CID 119337142) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is (2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one
PubChem CID119337142
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one
SMILESC[C@H](N)C(=O)N1CCSC2CCCCC21
InChIInChI=1S/C11H20N2OS/c1-8(12)11(14)13-6-7-15-10-5-3-2-4-9(10)13/h8-10H,2-7,12H2,1H3/t8-,9?,10?/m0/s1
InChIKeyVEXVACCSXRZXRZ-IDKOKCKLSA-N
XLogP1.22
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one?
The IUPAC name of (2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one (CID 119337142) is (2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one.
What is the SMILES notation for (2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one?
The canonical SMILES for (2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one is C[C@H](N)C(=O)N1CCSC2CCCCC21.
What is the InChIKey of (2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one?
The InChIKey is VEXVACCSXRZXRZ-IDKOKCKLSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-8(12)11(14)13-6-7-15-10-5-3-2-4-9(10)13/h8-10H,2-7,12H2,1H3/t8-,9?,10?/m0/s1.
What are the key properties of (2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one?
(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one has a molecular weight of 228.36 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one is sourced from PubChem (CID 119337142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).