3-[[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]sulfonylmethyl]benzonitrile

C15H18N2O3S2 — CID 124575905

IUPAC3-[[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)N2CCS[C@H]3COCC[C@@H]32)c1
InChIInChI=1S/C15H18N2O3S2/c16-9-12-2-1-3-13(8-12)11-22(18,19)17-5-7-21-15-10-20-6-4-14(15)17/h1-3,8,14-15H,4-7,10-11H2/t14-,15-/m0/s1
InChIKeyDRIZIFZRGLDWLA-GJZGRUSLSA-N
MW338.45 g/mol
LogP1.59
Rot. Bonds3

About 3-[[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]sulfonylmethyl]benzonitrile

3-[[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 124575905) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-[[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]sulfonylmethyl]benzonitrile
PubChem CID124575905
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC Name3-[[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)N2CCS[C@H]3COCC[C@@H]32)c1
InChIInChI=1S/C15H18N2O3S2/c16-9-12-2-1-3-13(8-12)11-22(18,19)17-5-7-21-15-10-20-6-4-14(15)17/h1-3,8,14-15H,4-7,10-11H2/t14-,15-/m0/s1
InChIKeyDRIZIFZRGLDWLA-GJZGRUSLSA-N
XLogP1.59
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]sulfonylmethyl]benzonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]sulfonylmethyl]benzonitrile (CID 124575905) is 3-[[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]sulfonylmethyl]benzonitrile is N#Cc1cccc(CS(=O)(=O)N2CCS[C@H]3COCC[C@@H]32)c1.
What is the InChIKey of 3-[[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is DRIZIFZRGLDWLA-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c16-9-12-2-1-3-13(8-12)11-22(18,19)17-5-7-21-15-10-20-6-4-14(15)17/h1-3,8,14-15H,4-7,10-11H2/t14-,15-/m0/s1.
What are the key properties of 3-[[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]sulfonylmethyl]benzonitrile?
3-[[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 338.45 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 124575905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).