5-[(3R)-7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione

C13H12N2O4S — CID 163673124

IUPAC5-[(3R)-7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc([C@@H]2COc3cc(CO)ccc3S2)[nH]c1=O
InChIInChI=1S/C13H12N2O4S/c16-5-7-1-2-10-9(3-7)19-6-11(20-10)8-4-14-12(17)13(18)15-8/h1-4,11,16H,5-6H2,(H,14,17)(H,15,18)/t11-/m0/s1
InChIKeyJEHOBXZOXPBNCU-NSHDSACASA-N
MW292.32 g/mol
LogP0.78
Rot. Bonds2

About 5-[(3R)-7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione

5-[(3R)-7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione (PubChem CID 163673124) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 5-[(3R)-7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione.

Molecular Properties

Compound Name5-[(3R)-7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione
PubChem CID163673124
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name5-[(3R)-7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc([C@@H]2COc3cc(CO)ccc3S2)[nH]c1=O
InChIInChI=1S/C13H12N2O4S/c16-5-7-1-2-10-9(3-7)19-6-11(20-10)8-4-14-12(17)13(18)15-8/h1-4,11,16H,5-6H2,(H,14,17)(H,15,18)/t11-/m0/s1
InChIKeyJEHOBXZOXPBNCU-NSHDSACASA-N
XLogP0.78
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione?
The IUPAC name of 5-[(3R)-7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione (CID 163673124) is 5-[(3R)-7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione.
What is the SMILES notation for 5-[(3R)-7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione?
The canonical SMILES for 5-[(3R)-7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione is O=c1[nH]cc([C@@H]2COc3cc(CO)ccc3S2)[nH]c1=O.
What is the InChIKey of 5-[(3R)-7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione?
The InChIKey is JEHOBXZOXPBNCU-NSHDSACASA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-5-7-1-2-10-9(3-7)19-6-11(20-10)8-4-14-12(17)13(18)15-8/h1-4,11,16H,5-6H2,(H,14,17)(H,15,18)/t11-/m0/s1.
What are the key properties of 5-[(3R)-7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione?
5-[(3R)-7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione has a molecular weight of 292.32 g/mol, XLogP of 0.78, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione is sourced from PubChem (CID 163673124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).