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

C12H13Cl2NO2S2 — CID 75383990

IUPAC3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(2,5-dichlorothiophen-3-yl)methanone
SMILESO=C(c1cc(Cl)sc1Cl)N1CCSC2COCCC21
InChIInChI=1S/C12H13Cl2NO2S2/c13-10-5-7(11(14)19-10)12(16)15-2-4-18-9-6-17-3-1-8(9)15/h5,8-9H,1-4,6H2
InChIKeyPWGCJXUUQLNRDO-UHFFFAOYSA-N
MW338.28 g/mol
LogP3.40
Rot. Bonds1

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

3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(2,5-dichlorothiophen-3-yl)methanone (PubChem CID 75383990) has the molecular formula C12H13Cl2NO2S2 and a molecular weight of 338.28 g/mol. Its IUPAC name is 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(2,5-dichlorothiophen-3-yl)methanone.

Molecular Properties

Compound Name3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(2,5-dichlorothiophen-3-yl)methanone
PubChem CID75383990
Molecular FormulaC12H13Cl2NO2S2
Molecular Weight338.28 g/mol
Exact Mass336.98
IUPAC Name3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(2,5-dichlorothiophen-3-yl)methanone
SMILESO=C(c1cc(Cl)sc1Cl)N1CCSC2COCCC21
InChIInChI=1S/C12H13Cl2NO2S2/c13-10-5-7(11(14)19-10)12(16)15-2-4-18-9-6-17-3-1-8(9)15/h5,8-9H,1-4,6H2
InChIKeyPWGCJXUUQLNRDO-UHFFFAOYSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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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-(2,5-dichlorothiophen-3-yl)methanone?
The IUPAC name of 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(2,5-dichlorothiophen-3-yl)methanone (CID 75383990) is 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(2,5-dichlorothiophen-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-(2,5-dichlorothiophen-3-yl)methanone?
The canonical SMILES for 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(2,5-dichlorothiophen-3-yl)methanone is O=C(c1cc(Cl)sc1Cl)N1CCSC2COCCC21.
What is the InChIKey of 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(2,5-dichlorothiophen-3-yl)methanone?
The InChIKey is PWGCJXUUQLNRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO2S2/c13-10-5-7(11(14)19-10)12(16)15-2-4-18-9-6-17-3-1-8(9)15/h5,8-9H,1-4,6H2.
What are the key properties of 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(2,5-dichlorothiophen-3-yl)methanone?
3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(2,5-dichlorothiophen-3-yl)methanone has a molecular weight of 338.28 g/mol, XLogP of 3.40, 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-(2,5-dichlorothiophen-3-yl)methanone is sourced from PubChem (CID 75383990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).