5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione

C12H12N2O4S2 — CID 166951728

IUPAC5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione
SMILESCS(=O)(=O)c1ccc(SCc2c[nH]c(=O)c(=O)[nH]2)cc1
InChIInChI=1S/C12H12N2O4S2/c1-20(17,18)10-4-2-9(3-5-10)19-7-8-6-13-11(15)12(16)14-8/h2-6H,7H2,1H3,(H,13,15)(H,14,16)
InChIKeyDNHPSTANIRLJAO-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.76
Rot. Bonds4

About 5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione

5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione (PubChem CID 166951728) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione.

Molecular Properties

Compound Name5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione
PubChem CID166951728
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Name5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione
SMILESCS(=O)(=O)c1ccc(SCc2c[nH]c(=O)c(=O)[nH]2)cc1
InChIInChI=1S/C12H12N2O4S2/c1-20(17,18)10-4-2-9(3-5-10)19-7-8-6-13-11(15)12(16)14-8/h2-6H,7H2,1H3,(H,13,15)(H,14,16)
InChIKeyDNHPSTANIRLJAO-UHFFFAOYSA-N
XLogP0.76
TPSA99.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.76
H-Bond Donors ≤ 52
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-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione?
The IUPAC name of 5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione (CID 166951728) is 5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione.
What is the SMILES notation for 5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione?
The canonical SMILES for 5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione is CS(=O)(=O)c1ccc(SCc2c[nH]c(=O)c(=O)[nH]2)cc1.
What is the InChIKey of 5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione?
The InChIKey is DNHPSTANIRLJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c1-20(17,18)10-4-2-9(3-5-10)19-7-8-6-13-11(15)12(16)14-8/h2-6H,7H2,1H3,(H,13,15)(H,14,16).
What are the key properties of 5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione?
5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione has a molecular weight of 312.37 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione is sourced from PubChem (CID 166951728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).