5-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrazin-2-one

C8H12N2O3S — CID 171873553

IUPAC5-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrazin-2-one
SMILESO=c1cnc(C(O)C(O)CCS)c[nH]1
InChIInChI=1S/C8H12N2O3S/c11-6(1-2-14)8(13)5-3-10-7(12)4-9-5/h3-4,6,8,11,13-14H,1-2H2,(H,10,12)
InChIKeyCHUHGAOHQZUGJB-UHFFFAOYSA-N
MW216.26 g/mol
LogP-0.52
Rot. Bonds4

About 5-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrazin-2-one

5-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrazin-2-one (PubChem CID 171873553) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 5-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrazin-2-one.

Molecular Properties

Compound Name5-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrazin-2-one
PubChem CID171873553
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name5-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrazin-2-one
SMILESO=c1cnc(C(O)C(O)CCS)c[nH]1
InChIInChI=1S/C8H12N2O3S/c11-6(1-2-14)8(13)5-3-10-7(12)4-9-5/h3-4,6,8,11,13-14H,1-2H2,(H,10,12)
InChIKeyCHUHGAOHQZUGJB-UHFFFAOYSA-N
XLogP-0.52
TPSA86.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171874083
5-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-1H-pyrimidin-6-one
CID 171873778
1-quinoxalin-2-yl-4-sulfanylbutane-1,2-diol
CID 171874293
1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol
CID 171873895
4-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrrole-2-carbaldehyde
CID 171873595
5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one
CID 171893071
1-[6-(hydroxymethyl)-3-pyridinyl]-4-sulfanylbutane-1,2-diol
CID 171873865
5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one
CID 171893065
2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid
CID 171874465
5-(2-aminoethyl)-1H-pyrazin-2-one
CID 67418746
1-(6-amino-4-methyl-2-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171873763
1-(5-amino-6-chloro-2-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171873736

Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrazin-2-one?
The IUPAC name of 5-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrazin-2-one (CID 171873553) is 5-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrazin-2-one.
What is the SMILES notation for 5-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrazin-2-one?
The canonical SMILES for 5-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrazin-2-one is O=c1cnc(C(O)C(O)CCS)c[nH]1.
What is the InChIKey of 5-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrazin-2-one?
The InChIKey is CHUHGAOHQZUGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c11-6(1-2-14)8(13)5-3-10-7(12)4-9-5/h3-4,6,8,11,13-14H,1-2H2,(H,10,12).
What are the key properties of 5-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrazin-2-one?
5-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrazin-2-one has a molecular weight of 216.26 g/mol, XLogP of -0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrazin-2-one is sourced from PubChem (CID 171873553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).