1,1-dihydroxy-3,4-dihydro-2H-[1,4]oxathiepino[2,3-b]pyridine

C8H11NO3S — CID 143660561

IUPAC1,1-dihydroxy-3,4-dihydro-2H-[1,4]oxathiepino[2,3-b]pyridine
SMILESOS1(O)CCCOc2ncccc21
InChIInChI=1S/C8H11NO3S/c10-13(11)6-2-5-12-8-7(13)3-1-4-9-8/h1,3-4,10-11H,2,5-6H2
InChIKeyWMSCIJIJVGHOQY-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.97
Rot. Bonds

About 1,1-dihydroxy-3,4-dihydro-2H-[1,4]oxathiepino[2,3-b]pyridine

1,1-dihydroxy-3,4-dihydro-2H-[1,4]oxathiepino[2,3-b]pyridine (PubChem CID 143660561) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 1,1-dihydroxy-3,4-dihydro-2H-[1,4]oxathiepino[2,3-b]pyridine.

Molecular Properties

Compound Name1,1-dihydroxy-3,4-dihydro-2H-[1,4]oxathiepino[2,3-b]pyridine
PubChem CID143660561
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name1,1-dihydroxy-3,4-dihydro-2H-[1,4]oxathiepino[2,3-b]pyridine
SMILESOS1(O)CCCOc2ncccc21
InChIInChI=1S/C8H11NO3S/c10-13(11)6-2-5-12-8-7(13)3-1-4-9-8/h1,3-4,10-11H,2,5-6H2
InChIKeyWMSCIJIJVGHOQY-UHFFFAOYSA-N
XLogP1.97
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxy-3,4-dihydro-2H-[1,4]oxathiepino[2,3-b]pyridine?
The IUPAC name of 1,1-dihydroxy-3,4-dihydro-2H-[1,4]oxathiepino[2,3-b]pyridine (CID 143660561) is 1,1-dihydroxy-3,4-dihydro-2H-[1,4]oxathiepino[2,3-b]pyridine.
What is the SMILES notation for 1,1-dihydroxy-3,4-dihydro-2H-[1,4]oxathiepino[2,3-b]pyridine?
The canonical SMILES for 1,1-dihydroxy-3,4-dihydro-2H-[1,4]oxathiepino[2,3-b]pyridine is OS1(O)CCCOc2ncccc21.
What is the InChIKey of 1,1-dihydroxy-3,4-dihydro-2H-[1,4]oxathiepino[2,3-b]pyridine?
The InChIKey is WMSCIJIJVGHOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c10-13(11)6-2-5-12-8-7(13)3-1-4-9-8/h1,3-4,10-11H,2,5-6H2.
What are the key properties of 1,1-dihydroxy-3,4-dihydro-2H-[1,4]oxathiepino[2,3-b]pyridine?
1,1-dihydroxy-3,4-dihydro-2H-[1,4]oxathiepino[2,3-b]pyridine has a molecular weight of 201.25 g/mol, XLogP of 1.97, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxy-3,4-dihydro-2H-[1,4]oxathiepino[2,3-b]pyridine is sourced from PubChem (CID 143660561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).