2,5-dihydroxypyrrole-1-carbothioic S-acid

C5H5NO3S — CID 91059684

IUPAC2,5-dihydroxypyrrole-1-carbothioic S-acid
SMILESO=C(S)n1c(O)ccc1O
InChIInChI=1S/C5H5NO3S/c7-3-1-2-4(8)6(3)5(9)10/h1-2,7-8H,(H,9,10)
InChIKeyHVDWJQCABLNSGN-UHFFFAOYSA-N
MW159.17 g/mol
LogP0.80
Rot. Bonds

About 2,5-dihydroxypyrrole-1-carbothioic S-acid

2,5-dihydroxypyrrole-1-carbothioic S-acid (PubChem CID 91059684) has the molecular formula C5H5NO3S and a molecular weight of 159.17 g/mol. Its IUPAC name is 2,5-dihydroxypyrrole-1-carbothioic S-acid.

Molecular Properties

Compound Name2,5-dihydroxypyrrole-1-carbothioic S-acid
PubChem CID91059684
Molecular FormulaC5H5NO3S
Molecular Weight159.17 g/mol
Exact Mass159.00
IUPAC Name2,5-dihydroxypyrrole-1-carbothioic S-acid
SMILESO=C(S)n1c(O)ccc1O
InChIInChI=1S/C5H5NO3S/c7-3-1-2-4(8)6(3)5(9)10/h1-2,7-8H,(H,9,10)
InChIKeyHVDWJQCABLNSGN-UHFFFAOYSA-N
XLogP0.80
TPSA62.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.17
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxypyrrole-1-carbothioic S-acid?
The IUPAC name of 2,5-dihydroxypyrrole-1-carbothioic S-acid (CID 91059684) is 2,5-dihydroxypyrrole-1-carbothioic S-acid.
What is the SMILES notation for 2,5-dihydroxypyrrole-1-carbothioic S-acid?
The canonical SMILES for 2,5-dihydroxypyrrole-1-carbothioic S-acid is O=C(S)n1c(O)ccc1O.
What is the InChIKey of 2,5-dihydroxypyrrole-1-carbothioic S-acid?
The InChIKey is HVDWJQCABLNSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO3S/c7-3-1-2-4(8)6(3)5(9)10/h1-2,7-8H,(H,9,10).
What are the key properties of 2,5-dihydroxypyrrole-1-carbothioic S-acid?
2,5-dihydroxypyrrole-1-carbothioic S-acid has a molecular weight of 159.17 g/mol, XLogP of 0.80, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxypyrrole-1-carbothioic S-acid is sourced from PubChem (CID 91059684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).