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

C14H19NO2S2 — CID 71915266

IUPAC3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(4,5-dimethylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)N2CCSC3COCCC32)sc1C
InChIInChI=1S/C14H19NO2S2/c1-9-7-12(19-10(9)2)14(16)15-4-6-18-13-8-17-5-3-11(13)15/h7,11,13H,3-6,8H2,1-2H3
InChIKeyQGHUUJPNABUPME-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.71
Rot. Bonds1

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

3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(4,5-dimethylthiophen-2-yl)methanone (PubChem CID 71915266) has the molecular formula C14H19NO2S2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(4,5-dimethylthiophen-2-yl)methanone.

Molecular Properties

Compound Name3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(4,5-dimethylthiophen-2-yl)methanone
PubChem CID71915266
Molecular FormulaC14H19NO2S2
Molecular Weight297.44 g/mol
Exact Mass297.09
IUPAC Name3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(4,5-dimethylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)N2CCSC3COCCC32)sc1C
InChIInChI=1S/C14H19NO2S2/c1-9-7-12(19-10(9)2)14(16)15-4-6-18-13-8-17-5-3-11(13)15/h7,11,13H,3-6,8H2,1-2H3
InChIKeyQGHUUJPNABUPME-UHFFFAOYSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.71
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-(4,5-dimethylthiophen-2-yl)methanone?
The IUPAC name of 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(4,5-dimethylthiophen-2-yl)methanone (CID 71915266) is 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(4,5-dimethylthiophen-2-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-(4,5-dimethylthiophen-2-yl)methanone?
The canonical SMILES for 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(4,5-dimethylthiophen-2-yl)methanone is Cc1cc(C(=O)N2CCSC3COCCC32)sc1C.
What is the InChIKey of 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(4,5-dimethylthiophen-2-yl)methanone?
The InChIKey is QGHUUJPNABUPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S2/c1-9-7-12(19-10(9)2)14(16)15-4-6-18-13-8-17-5-3-11(13)15/h7,11,13H,3-6,8H2,1-2H3.
What are the key properties of 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(4,5-dimethylthiophen-2-yl)methanone?
3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(4,5-dimethylthiophen-2-yl)methanone has a molecular weight of 297.44 g/mol, XLogP of 2.71, 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-(4,5-dimethylthiophen-2-yl)methanone is sourced from PubChem (CID 71915266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).