3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl(thiophen-3-yl)methanone

C12H15NO2S2 — CID 127600797

IUPAC3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl(thiophen-3-yl)methanone
SMILESO=C(c1ccsc1)N1CCSC2COCCC21
InChIInChI=1S/C12H15NO2S2/c14-12(9-2-5-16-8-9)13-3-6-17-11-7-15-4-1-10(11)13/h2,5,8,10-11H,1,3-4,6-7H2
InChIKeyJLBYZZZWFUZIFI-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.09
Rot. Bonds1

About 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl(thiophen-3-yl)methanone

3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl(thiophen-3-yl)methanone (PubChem CID 127600797) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl(thiophen-3-yl)methanone.

Molecular Properties

Compound Name3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl(thiophen-3-yl)methanone
PubChem CID127600797
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Name3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl(thiophen-3-yl)methanone
SMILESO=C(c1ccsc1)N1CCSC2COCCC21
InChIInChI=1S/C12H15NO2S2/c14-12(9-2-5-16-8-9)13-3-6-17-11-7-15-4-1-10(11)13/h2,5,8,10-11H,1,3-4,6-7H2
InChIKeyJLBYZZZWFUZIFI-UHFFFAOYSA-N
XLogP2.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl(thiophen-3-yl)methanone?
The IUPAC name of 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl(thiophen-3-yl)methanone (CID 127600797) is 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl(thiophen-3-yl)methanone.
What is the SMILES notation for 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl(thiophen-3-yl)methanone?
The canonical SMILES for 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl(thiophen-3-yl)methanone is O=C(c1ccsc1)N1CCSC2COCCC21.
What is the InChIKey of 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl(thiophen-3-yl)methanone?
The InChIKey is JLBYZZZWFUZIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c14-12(9-2-5-16-8-9)13-3-6-17-11-7-15-4-1-10(11)13/h2,5,8,10-11H,1,3-4,6-7H2.
What are the key properties of 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl(thiophen-3-yl)methanone?
3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl(thiophen-3-yl)methanone has a molecular weight of 269.39 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl(thiophen-3-yl)methanone is sourced from PubChem (CID 127600797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).