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

C13H12N2O5S2 — CID 166952030

IUPAC5-[(3R)-7-methylsulfonyl-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione
SMILESCS(=O)(=O)c1ccc2c(c1)OC[C@@H](c1c[nH]c(=O)c(=O)[nH]1)S2
InChIInChI=1S/C13H12N2O5S2/c1-22(18,19)7-2-3-10-9(4-7)20-6-11(21-10)8-5-14-12(16)13(17)15-8/h2-5,11H,6H2,1H3,(H,14,16)(H,15,17)/t11-/m0/s1
InChIKeyHQOMCABHWHMMRA-NSHDSACASA-N
MW340.38 g/mol
LogP0.69
Rot. Bonds2

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

5-[(3R)-7-methylsulfonyl-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione (PubChem CID 166952030) has the molecular formula C13H12N2O5S2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-[(3R)-7-methylsulfonyl-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione.

Molecular Properties

Compound Name5-[(3R)-7-methylsulfonyl-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione
PubChem CID166952030
Molecular FormulaC13H12N2O5S2
Molecular Weight340.38 g/mol
Exact Mass340.02
IUPAC Name5-[(3R)-7-methylsulfonyl-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione
SMILESCS(=O)(=O)c1ccc2c(c1)OC[C@@H](c1c[nH]c(=O)c(=O)[nH]1)S2
InChIInChI=1S/C13H12N2O5S2/c1-22(18,19)7-2-3-10-9(4-7)20-6-11(21-10)8-5-14-12(16)13(17)15-8/h2-5,11H,6H2,1H3,(H,14,16)(H,15,17)/t11-/m0/s1
InChIKeyHQOMCABHWHMMRA-NSHDSACASA-N
XLogP0.69
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(3R)-7-methylsulfonyl-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione with MolForge

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Related Compounds

3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
CID 118028314
N-methyl-1-[(3S)-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 66900146
5-(7-chloro-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-3-yl)-1,4-dihydropyrazine-2,3-dione
CID 166951785
6-methylsulfonyl-2-(5-methylthiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 81433623
2-methyl-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
CID 80503022
(6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl) 4-bromo-2-methylbenzenesulfonate
CID 90273355
2-(bromomethyl)-7-methylsulfonyl-4H-1,3-benzodioxine
CID 66886440
(4R)-4-(4-methylsulfonylphenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171184265
6-methylsulfonyl-2H-isoquinolin-1-one
CID 42609186
(4S)-6-methylsulfonyl-3,4-dihydro-2H-chromen-4-amine
CID 131548792
3-methyl-3'-methylsulfonyl-8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]
CID 58795482
5-[7-chloro-3-(difluoromethyl)-2H-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione
CID 166951911

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-7-methylsulfonyl-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione?
The IUPAC name of 5-[(3R)-7-methylsulfonyl-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione (CID 166952030) is 5-[(3R)-7-methylsulfonyl-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione.
What is the SMILES notation for 5-[(3R)-7-methylsulfonyl-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione?
The canonical SMILES for 5-[(3R)-7-methylsulfonyl-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione is CS(=O)(=O)c1ccc2c(c1)OC[C@@H](c1c[nH]c(=O)c(=O)[nH]1)S2.
What is the InChIKey of 5-[(3R)-7-methylsulfonyl-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione?
The InChIKey is HQOMCABHWHMMRA-NSHDSACASA-N. The full InChI is InChI=1S/C13H12N2O5S2/c1-22(18,19)7-2-3-10-9(4-7)20-6-11(21-10)8-5-14-12(16)13(17)15-8/h2-5,11H,6H2,1H3,(H,14,16)(H,15,17)/t11-/m0/s1.
What are the key properties of 5-[(3R)-7-methylsulfonyl-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione?
5-[(3R)-7-methylsulfonyl-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione has a molecular weight of 340.38 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-7-methylsulfonyl-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione is sourced from PubChem (CID 166952030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).