(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]thiazine

C7H13NS — CID 95358103

IUPAC(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]thiazine
SMILESC1C[C@@H]2NCCS[C@H]2C1
InChIInChI=1S/C7H13NS/c1-2-6-7(3-1)9-5-4-8-6/h6-8H,1-5H2/t6-,7-/m0/s1
InChIKeyIJJUBIFQLYZYPO-BQBZGAKWSA-N
MW143.25 g/mol
LogP1.24
Rot. Bonds

About (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]thiazine

(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]thiazine (PubChem CID 95358103) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]thiazine.

Molecular Properties

Compound Name(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]thiazine
PubChem CID95358103
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]thiazine
SMILESC1C[C@@H]2NCCS[C@H]2C1
InChIInChI=1S/C7H13NS/c1-2-6-7(3-1)9-5-4-8-6/h6-8H,1-5H2/t6-,7-/m0/s1
InChIKeyIJJUBIFQLYZYPO-BQBZGAKWSA-N
XLogP1.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]thiazine?
The IUPAC name of (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]thiazine (CID 95358103) is (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]thiazine.
What is the SMILES notation for (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]thiazine?
The canonical SMILES for (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]thiazine is C1C[C@@H]2NCCS[C@H]2C1.
What is the InChIKey of (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]thiazine?
The InChIKey is IJJUBIFQLYZYPO-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H13NS/c1-2-6-7(3-1)9-5-4-8-6/h6-8H,1-5H2/t6-,7-/m0/s1.
What are the key properties of (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]thiazine?
(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]thiazine has a molecular weight of 143.25 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]thiazine is sourced from PubChem (CID 95358103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).