2,4,4a,5,6,7-hexahydro-1H-3,1-benzothiazin-2-amine

C8H14N2S — CID 66861287

IUPAC2,4,4a,5,6,7-hexahydro-1H-3,1-benzothiazin-2-amine
SMILESNC1NC2=CCCCC2CS1
InChIInChI=1S/C8H14N2S/c9-8-10-7-4-2-1-3-6(7)5-11-8/h4,6,8,10H,1-3,5,9H2
InChIKeyBSDDFMOFAHQMED-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.25
Rot. Bonds

About 2,4,4a,5,6,7-hexahydro-1H-3,1-benzothiazin-2-amine

2,4,4a,5,6,7-hexahydro-1H-3,1-benzothiazin-2-amine (PubChem CID 66861287) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 2,4,4a,5,6,7-hexahydro-1H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound Name2,4,4a,5,6,7-hexahydro-1H-3,1-benzothiazin-2-amine
PubChem CID66861287
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name2,4,4a,5,6,7-hexahydro-1H-3,1-benzothiazin-2-amine
SMILESNC1NC2=CCCCC2CS1
InChIInChI=1S/C8H14N2S/c9-8-10-7-4-2-1-3-6(7)5-11-8/h4,6,8,10H,1-3,5,9H2
InChIKeyBSDDFMOFAHQMED-UHFFFAOYSA-N
XLogP1.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,4a,5,6,7-hexahydro-1H-3,1-benzothiazin-2-amine?
The IUPAC name of 2,4,4a,5,6,7-hexahydro-1H-3,1-benzothiazin-2-amine (CID 66861287) is 2,4,4a,5,6,7-hexahydro-1H-3,1-benzothiazin-2-amine.
What is the SMILES notation for 2,4,4a,5,6,7-hexahydro-1H-3,1-benzothiazin-2-amine?
The canonical SMILES for 2,4,4a,5,6,7-hexahydro-1H-3,1-benzothiazin-2-amine is NC1NC2=CCCCC2CS1.
What is the InChIKey of 2,4,4a,5,6,7-hexahydro-1H-3,1-benzothiazin-2-amine?
The InChIKey is BSDDFMOFAHQMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c9-8-10-7-4-2-1-3-6(7)5-11-8/h4,6,8,10H,1-3,5,9H2.
What are the key properties of 2,4,4a,5,6,7-hexahydro-1H-3,1-benzothiazin-2-amine?
2,4,4a,5,6,7-hexahydro-1H-3,1-benzothiazin-2-amine has a molecular weight of 170.28 g/mol, XLogP of 1.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4a,5,6,7-hexahydro-1H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 66861287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).