S-sulfanyl 2-sulfanylidene-1H-pyridine-3-carbothioate

C6H5NOS3 — CID 140681975

IUPACS-sulfanyl 2-sulfanylidene-1H-pyridine-3-carbothioate
SMILESO=C(SS)c1ccc[nH]c1=S
InChIInChI=1S/C6H5NOS3/c8-6(11-10)4-2-1-3-7-5(4)9/h1-3,10H,(H,7,9)
InChIKeyOYWYEBWQZBRHBI-UHFFFAOYSA-N
MW203.31 g/mol
LogP2.46
Rot. Bonds1

About S-sulfanyl 2-sulfanylidene-1H-pyridine-3-carbothioate

S-sulfanyl 2-sulfanylidene-1H-pyridine-3-carbothioate (PubChem CID 140681975) has the molecular formula C6H5NOS3 and a molecular weight of 203.31 g/mol. Its IUPAC name is S-sulfanyl 2-sulfanylidene-1H-pyridine-3-carbothioate.

Molecular Properties

Compound NameS-sulfanyl 2-sulfanylidene-1H-pyridine-3-carbothioate
PubChem CID140681975
Molecular FormulaC6H5NOS3
Molecular Weight203.31 g/mol
Exact Mass202.95
IUPAC NameS-sulfanyl 2-sulfanylidene-1H-pyridine-3-carbothioate
SMILESO=C(SS)c1ccc[nH]c1=S
InChIInChI=1S/C6H5NOS3/c8-6(11-10)4-2-1-3-7-5(4)9/h1-3,10H,(H,7,9)
InChIKeyOYWYEBWQZBRHBI-UHFFFAOYSA-N
XLogP2.46
TPSA32.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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
Silver 2-sulfanylpyridine-3-carboxylic acid
CID 3006066
2-Mercaptonicotinamide
CID 4143093
3-Acetylpyridinethione
CID 129814516
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-carbothioic S-acid
CID 87477517
2-sulfanylidene-1H-pyridine-3-carbonyl iodide
CID 129273126

Frequently Asked Questions

What is the IUPAC name of S-sulfanyl 2-sulfanylidene-1H-pyridine-3-carbothioate?
The IUPAC name of S-sulfanyl 2-sulfanylidene-1H-pyridine-3-carbothioate (CID 140681975) is S-sulfanyl 2-sulfanylidene-1H-pyridine-3-carbothioate.
What is the SMILES notation for S-sulfanyl 2-sulfanylidene-1H-pyridine-3-carbothioate?
The canonical SMILES for S-sulfanyl 2-sulfanylidene-1H-pyridine-3-carbothioate is O=C(SS)c1ccc[nH]c1=S.
What is the InChIKey of S-sulfanyl 2-sulfanylidene-1H-pyridine-3-carbothioate?
The InChIKey is OYWYEBWQZBRHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NOS3/c8-6(11-10)4-2-1-3-7-5(4)9/h1-3,10H,(H,7,9).
What are the key properties of S-sulfanyl 2-sulfanylidene-1H-pyridine-3-carbothioate?
S-sulfanyl 2-sulfanylidene-1H-pyridine-3-carbothioate has a molecular weight of 203.31 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-sulfanyl 2-sulfanylidene-1H-pyridine-3-carbothioate is sourced from PubChem (CID 140681975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).