sodium 3-chloro-2-(hydroxymethyl)pyridine-4-thiolate

C6H5ClNNaOS — CID 146485561

IUPACsodium 3-chloro-2-(hydroxymethyl)pyridine-4-thiolate
SMILESOCc1nccc([S-])c1Cl.[Na+]
InChIInChI=1S/C6H6ClNOS.Na/c7-6-4(3-9)8-2-1-5(6)10;/h1-2,9H,3H2,(H,8,10);/q;+1/p-1
InChIKeyYYBVONFHWVNZEG-UHFFFAOYSA-M
MW197.62 g/mol
LogP-1.86
Rot. Bonds1

About sodium 3-chloro-2-(hydroxymethyl)pyridine-4-thiolate

sodium 3-chloro-2-(hydroxymethyl)pyridine-4-thiolate (PubChem CID 146485561) has the molecular formula C6H5ClNNaOS and a molecular weight of 197.62 g/mol. Its IUPAC name is sodium 3-chloro-2-(hydroxymethyl)pyridine-4-thiolate.

Molecular Properties

Compound Namesodium 3-chloro-2-(hydroxymethyl)pyridine-4-thiolate
PubChem CID146485561
Molecular FormulaC6H5ClNNaOS
Molecular Weight197.62 g/mol
Exact Mass196.97
IUPAC Namesodium 3-chloro-2-(hydroxymethyl)pyridine-4-thiolate
SMILESOCc1nccc([S-])c1Cl.[Na+]
InChIInChI=1S/C6H6ClNOS.Na/c7-6-4(3-9)8-2-1-5(6)10;/h1-2,9H,3H2,(H,8,10);/q;+1/p-1
InChIKeyYYBVONFHWVNZEG-UHFFFAOYSA-M
XLogP-1.86
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 5-1.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-3-fluoro-2-pyridinyl)methanol
CID 19791242
sodium 3-chloro-2-[(3-hydroxyoxetan-3-yl)methylamino]pyridine-4-thiolate
CID 168832026
[3-(2,3,4-trichlorophenyl)-2-pyridinyl]methanol
CID 134636826
sodium 3-chloro-2-(4-hydroxypiperidin-1-yl)pyridine-4-thiolate
CID 155164258
sodium 3-chloro-2-[3-(methoxymethyl)azetidin-1-yl]pyridine-4-thiolate
CID 168832080
thieno[2,3-c]pyridin-7-ylmethanol
CID 130047251
[3-(2-chlorophenyl)-2-pyridinyl]methanol
CID 154672762
3-chloro-2-ethylpyridin-4-amine
CID 11789463
(3-bromo-4-methoxy-2-pyridinyl)methanol
CID 14402959
(2-chloro-4-pyridinyl)methanol
CID 7062237
[3-chloro-6-(2,3,4,5,6-pentachlorophenyl)-2-pyridinyl]methanol
CID 134626421
[4-bromo-3-(trifluoromethyl)-2-pyridinyl]methanol
CID 118822869

Frequently Asked Questions

What is the IUPAC name of sodium 3-chloro-2-(hydroxymethyl)pyridine-4-thiolate?
The IUPAC name of sodium 3-chloro-2-(hydroxymethyl)pyridine-4-thiolate (CID 146485561) is sodium 3-chloro-2-(hydroxymethyl)pyridine-4-thiolate.
What is the SMILES notation for sodium 3-chloro-2-(hydroxymethyl)pyridine-4-thiolate?
The canonical SMILES for sodium 3-chloro-2-(hydroxymethyl)pyridine-4-thiolate is OCc1nccc([S-])c1Cl.[Na+].
What is the InChIKey of sodium 3-chloro-2-(hydroxymethyl)pyridine-4-thiolate?
The InChIKey is YYBVONFHWVNZEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6ClNOS.Na/c7-6-4(3-9)8-2-1-5(6)10;/h1-2,9H,3H2,(H,8,10);/q;+1/p-1.
What are the key properties of sodium 3-chloro-2-(hydroxymethyl)pyridine-4-thiolate?
sodium 3-chloro-2-(hydroxymethyl)pyridine-4-thiolate has a molecular weight of 197.62 g/mol, XLogP of -1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-chloro-2-(hydroxymethyl)pyridine-4-thiolate is sourced from PubChem (CID 146485561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).