2-sulfanylidene-1H-pyridine-3-carbothioic S-acid

C6H5NOS2 — CID 87477517

IUPAC2-sulfanylidene-1H-pyridine-3-carbothioic S-acid
SMILESO=C(S)c1ccc[nH]c1=S
InChIInChI=1S/C6H5NOS2/c8-6(10)4-2-1-3-7-5(4)9/h1-3H,(H,7,9)(H,8,10)
InChIKeyHXQIXUACAGAOQX-UHFFFAOYSA-N
MW171.25 g/mol
LogP1.81
Rot. Bonds1

About 2-sulfanylidene-1H-pyridine-3-carbothioic S-acid

2-sulfanylidene-1H-pyridine-3-carbothioic S-acid (PubChem CID 87477517) has the molecular formula C6H5NOS2 and a molecular weight of 171.25 g/mol. Its IUPAC name is 2-sulfanylidene-1H-pyridine-3-carbothioic S-acid.

Molecular Properties

Compound Name2-sulfanylidene-1H-pyridine-3-carbothioic S-acid
PubChem CID87477517
Molecular FormulaC6H5NOS2
Molecular Weight171.25 g/mol
Exact Mass170.98
IUPAC Name2-sulfanylidene-1H-pyridine-3-carbothioic S-acid
SMILESO=C(S)c1ccc[nH]c1=S
InChIInChI=1S/C6H5NOS2/c8-6(10)4-2-1-3-7-5(4)9/h1-3H,(H,7,9)(H,8,10)
InChIKeyHXQIXUACAGAOQX-UHFFFAOYSA-N
XLogP1.81
TPSA32.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxypyridine-3-carbothioamide
CID 43165067
3-Pyridinecarboxaldehyde, 2-mercapto-
CID 817888
2-Mercaptonicotinamide
CID 4143093
2-sulfanylidene-1H-pyridine-3-carboxylate
CID 4632956
N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 13502197
2-Mercaptonicotinoyl chloride
CID 15513034
2-sulfinyl-1H-pyridine-3-carboxamide
CID 22574509
methanethiol;2-sulfanylidene-1H-pyridine-3-carbothioic S-acid
CID 87477516
2-sulfanylidene-1H-pyridine-3-carbonyl iodide
CID 129273126
S-sulfanyl 2-sulfanylidene-1H-pyridine-3-carbothioate
CID 140681975
5-sulfanyl-2-sulfanylidene-1H-pyridine-3-carbaldehyde
CID 141148861
sulfanyl 2-sulfanylidene-1H-pyridine-3-carboxylate
CID 142763451

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1H-pyridine-3-carbothioic S-acid?
The IUPAC name of 2-sulfanylidene-1H-pyridine-3-carbothioic S-acid (CID 87477517) is 2-sulfanylidene-1H-pyridine-3-carbothioic S-acid.
What is the SMILES notation for 2-sulfanylidene-1H-pyridine-3-carbothioic S-acid?
The canonical SMILES for 2-sulfanylidene-1H-pyridine-3-carbothioic S-acid is O=C(S)c1ccc[nH]c1=S.
What is the InChIKey of 2-sulfanylidene-1H-pyridine-3-carbothioic S-acid?
The InChIKey is HXQIXUACAGAOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NOS2/c8-6(10)4-2-1-3-7-5(4)9/h1-3H,(H,7,9)(H,8,10).
What are the key properties of 2-sulfanylidene-1H-pyridine-3-carbothioic S-acid?
2-sulfanylidene-1H-pyridine-3-carbothioic S-acid has a molecular weight of 171.25 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1H-pyridine-3-carbothioic S-acid is sourced from PubChem (CID 87477517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).