(1S,2S,3S,6R,7S)-4-thiatricyclo[4.2.1.03,7]nonan-2-amine

C8H13NS — CID 98093555

IUPAC(1S,2S,3S,6R,7S)-4-thiatricyclo[4.2.1.03,7]nonan-2-amine
SMILESN[C@H]1[C@H]2C[C@H]3CS[C@H]1[C@H]3C2
InChIInChI=1S/C8H13NS/c9-7-4-1-5-3-10-8(7)6(5)2-4/h4-8H,1-3,9H2/t4-,5-,6-,7-,8-/m0/s1
InChIKeyTXMGLTDFAJJLEC-WXUMCUSRSA-N
MW155.27 g/mol
LogP1.09
Rot. Bonds

About (1S,2S,3S,6R,7S)-4-thiatricyclo[4.2.1.03,7]nonan-2-amine

(1S,2S,3S,6R,7S)-4-thiatricyclo[4.2.1.03,7]nonan-2-amine (PubChem CID 98093555) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is (1S,2S,3S,6R,7S)-4-thiatricyclo[4.2.1.03,7]nonan-2-amine.

Molecular Properties

Compound Name(1S,2S,3S,6R,7S)-4-thiatricyclo[4.2.1.03,7]nonan-2-amine
PubChem CID98093555
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name(1S,2S,3S,6R,7S)-4-thiatricyclo[4.2.1.03,7]nonan-2-amine
SMILESN[C@H]1[C@H]2C[C@H]3CS[C@H]1[C@H]3C2
InChIInChI=1S/C8H13NS/c9-7-4-1-5-3-10-8(7)6(5)2-4/h4-8H,1-3,9H2/t4-,5-,6-,7-,8-/m0/s1
InChIKeyTXMGLTDFAJJLEC-WXUMCUSRSA-N
XLogP1.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6R,7S)-4-thiatricyclo[4.2.1.03,7]nonan-2-amine?
The IUPAC name of (1S,2S,3S,6R,7S)-4-thiatricyclo[4.2.1.03,7]nonan-2-amine (CID 98093555) is (1S,2S,3S,6R,7S)-4-thiatricyclo[4.2.1.03,7]nonan-2-amine.
What is the SMILES notation for (1S,2S,3S,6R,7S)-4-thiatricyclo[4.2.1.03,7]nonan-2-amine?
The canonical SMILES for (1S,2S,3S,6R,7S)-4-thiatricyclo[4.2.1.03,7]nonan-2-amine is N[C@H]1[C@H]2C[C@H]3CS[C@H]1[C@H]3C2.
What is the InChIKey of (1S,2S,3S,6R,7S)-4-thiatricyclo[4.2.1.03,7]nonan-2-amine?
The InChIKey is TXMGLTDFAJJLEC-WXUMCUSRSA-N. The full InChI is InChI=1S/C8H13NS/c9-7-4-1-5-3-10-8(7)6(5)2-4/h4-8H,1-3,9H2/t4-,5-,6-,7-,8-/m0/s1.
What are the key properties of (1S,2S,3S,6R,7S)-4-thiatricyclo[4.2.1.03,7]nonan-2-amine?
(1S,2S,3S,6R,7S)-4-thiatricyclo[4.2.1.03,7]nonan-2-amine has a molecular weight of 155.27 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6R,7S)-4-thiatricyclo[4.2.1.03,7]nonan-2-amine is sourced from PubChem (CID 98093555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).