N-(1-ethoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

C13H24N2OS — CID 114178943

IUPACN-(1-ethoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCCOCC(C)NC1=NC2CCCCC2CS1
InChIInChI=1S/C13H24N2OS/c1-3-16-8-10(2)14-13-15-12-7-5-4-6-11(12)9-17-13/h10-12H,3-9H2,1-2H3,(H,14,15)
InChIKeyXOKJRYWBHYMWMM-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.66
Rot. Bonds4

About N-(1-ethoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

N-(1-ethoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (PubChem CID 114178943) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is N-(1-ethoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-(1-ethoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
PubChem CID114178943
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC NameN-(1-ethoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCCOCC(C)NC1=NC2CCCCC2CS1
InChIInChI=1S/C13H24N2OS/c1-3-16-8-10(2)14-13-15-12-7-5-4-6-11(12)9-17-13/h10-12H,3-9H2,1-2H3,(H,14,15)
InChIKeyXOKJRYWBHYMWMM-UHFFFAOYSA-N
XLogP2.66
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-(1-ethoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (CID 114178943) is N-(1-ethoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-(1-ethoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-(1-ethoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is CCOCC(C)NC1=NC2CCCCC2CS1.
What is the InChIKey of N-(1-ethoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The InChIKey is XOKJRYWBHYMWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-3-16-8-10(2)14-13-15-12-7-5-4-6-11(12)9-17-13/h10-12H,3-9H2,1-2H3,(H,14,15).
What are the key properties of N-(1-ethoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
N-(1-ethoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine has a molecular weight of 256.41 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 114178943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).