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5-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]oxathiine

C12H10O2S4 — CID 139195718

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]oxathiine
SMILESc1sc(-c2scc3c2SCCO3)c2c1OCCS2
InChIInChI=1S/C12H10O2S4/c1-3-15-9-7(13-1)5-17-11(9)12-10-8(6-18-12)14-2-4-16-10/h5-6H,1-4H2
InChIKeyJALGRXYZIVQVCQ-UHFFFAOYSA-N
MW314.48 g/mol
LogP4.45
Rot. Bonds1

About 5-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]oxathiine

5-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]oxathiine (PubChem CID 139195718) has the molecular formula C12H10O2S4 and a molecular weight of 314.48 g/mol. Its IUPAC name is 5-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]oxathiine.

Molecular Properties

Compound Name5-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]oxathiine
PubChem CID139195718
Molecular FormulaC12H10O2S4
Molecular Weight314.48 g/mol
Exact Mass313.96
IUPAC Name5-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]oxathiine
SMILESc1sc(-c2scc3c2SCCO3)c2c1OCCS2
InChIInChI=1S/C12H10O2S4/c1-3-15-9-7(13-1)5-17-11(9)12-10-8(6-18-12)14-2-4-16-10/h5-6H,1-4H2
InChIKeyJALGRXYZIVQVCQ-UHFFFAOYSA-N
XLogP4.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]oxathiine?
The IUPAC name of 5-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]oxathiine (CID 139195718) is 5-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]oxathiine.
What is the SMILES notation for 5-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]oxathiine?
The canonical SMILES for 5-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]oxathiine is c1sc(-c2scc3c2SCCO3)c2c1OCCS2.
What is the InChIKey of 5-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]oxathiine?
The InChIKey is JALGRXYZIVQVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S4/c1-3-15-9-7(13-1)5-17-11(9)12-10-8(6-18-12)14-2-4-16-10/h5-6H,1-4H2.
What are the key properties of 5-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]oxathiine?
5-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]oxathiine has a molecular weight of 314.48 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]oxathiine is sourced from PubChem (CID 139195718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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