pyridine-3-carbothioic S-acid

C6H5NOS — CID 571572

IUPACpyridine-3-carbothioic S-acid
SMILESO=C(S)c1cccnc1
InChIInChI=1S/C6H5NOS/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
InChIKeyOWDHSOUPMJJTFN-UHFFFAOYSA-N
MW139.18 g/mol
LogP1.15
Rot. Bonds1

About pyridine-3-carbothioic S-acid

pyridine-3-carbothioic S-acid (PubChem CID 571572) has the molecular formula C6H5NOS and a molecular weight of 139.18 g/mol. Its IUPAC name is pyridine-3-carbothioic S-acid.

Molecular Properties

Compound Namepyridine-3-carbothioic S-acid
PubChem CID571572
Molecular FormulaC6H5NOS
Molecular Weight139.18 g/mol
Exact Mass139.01
IUPAC Namepyridine-3-carbothioic S-acid
SMILESO=C(S)c1cccnc1
InChIInChI=1S/C6H5NOS/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
InChIKeyOWDHSOUPMJJTFN-UHFFFAOYSA-N
XLogP1.15
TPSA29.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 pyridine-3-carbothioic S-acid?
The IUPAC name of pyridine-3-carbothioic S-acid (CID 571572) is pyridine-3-carbothioic S-acid.
What is the SMILES notation for pyridine-3-carbothioic S-acid?
The canonical SMILES for pyridine-3-carbothioic S-acid is O=C(S)c1cccnc1.
What is the InChIKey of pyridine-3-carbothioic S-acid?
The InChIKey is OWDHSOUPMJJTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NOS/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9).
What are the key properties of pyridine-3-carbothioic S-acid?
pyridine-3-carbothioic S-acid has a molecular weight of 139.18 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine-3-carbothioic S-acid is sourced from PubChem (CID 571572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).