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

C12H22N2OS — CID 106362637

IUPACN-(1-methoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCOCC(C)NC1=NC2CCCCC2CS1
InChIInChI=1S/C12H22N2OS/c1-9(7-15-2)13-12-14-11-6-4-3-5-10(11)8-16-12/h9-11H,3-8H2,1-2H3,(H,13,14)
InChIKeySDTFVWVNOUMLND-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.27
Rot. Bonds3

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

N-(1-methoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (PubChem CID 106362637) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
PubChem CID106362637
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC NameN-(1-methoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCOCC(C)NC1=NC2CCCCC2CS1
InChIInChI=1S/C12H22N2OS/c1-9(7-15-2)13-12-14-11-6-4-3-5-10(11)8-16-12/h9-11H,3-8H2,1-2H3,(H,13,14)
InChIKeySDTFVWVNOUMLND-UHFFFAOYSA-N
XLogP2.27
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-(1-methoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (CID 106362637) is N-(1-methoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-(1-methoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is COCC(C)NC1=NC2CCCCC2CS1.
What is the InChIKey of N-(1-methoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The InChIKey is SDTFVWVNOUMLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-9(7-15-2)13-12-14-11-6-4-3-5-10(11)8-16-12/h9-11H,3-8H2,1-2H3,(H,13,14).
What are the key properties of N-(1-methoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
N-(1-methoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine has a molecular weight of 242.39 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 106362637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).