sodium 3-chloro-2-[(3-hydroxyoxetan-3-yl)methylamino]pyridine-4-thiolate

C9H10ClN2NaO2S — CID 168832026

IUPACsodium 3-chloro-2-[(3-hydroxyoxetan-3-yl)methylamino]pyridine-4-thiolate
SMILESOC1(CNc2nccc([S-])c2Cl)COC1.[Na+]
InChIInChI=1S/C9H11ClN2O2S.Na/c10-7-6(15)1-2-11-8(7)12-3-9(13)4-14-5-9;/h1-2,13H,3-5H2,(H2,11,12,15);/q;+1/p-1
InChIKeyPDAVNYNTVWFIMP-UHFFFAOYSA-M
MW268.70 g/mol
LogP-2.18
Rot. Bonds3

About sodium 3-chloro-2-[(3-hydroxyoxetan-3-yl)methylamino]pyridine-4-thiolate

sodium 3-chloro-2-[(3-hydroxyoxetan-3-yl)methylamino]pyridine-4-thiolate (PubChem CID 168832026) has the molecular formula C9H10ClN2NaO2S and a molecular weight of 268.70 g/mol. Its IUPAC name is sodium 3-chloro-2-[(3-hydroxyoxetan-3-yl)methylamino]pyridine-4-thiolate.

Molecular Properties

Compound Namesodium 3-chloro-2-[(3-hydroxyoxetan-3-yl)methylamino]pyridine-4-thiolate
PubChem CID168832026
Molecular FormulaC9H10ClN2NaO2S
Molecular Weight268.70 g/mol
Exact Mass268.00
IUPAC Namesodium 3-chloro-2-[(3-hydroxyoxetan-3-yl)methylamino]pyridine-4-thiolate
SMILESOC1(CNc2nccc([S-])c2Cl)COC1.[Na+]
InChIInChI=1S/C9H11ClN2O2S.Na/c10-7-6(15)1-2-11-8(7)12-3-9(13)4-14-5-9;/h1-2,13H,3-5H2,(H2,11,12,15);/q;+1/p-1
InChIKeyPDAVNYNTVWFIMP-UHFFFAOYSA-M
XLogP-2.18
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 5-2.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-chloro-2-[(3-hydroxyoxetan-3-yl)methylamino]pyridine-4-thiolate?
The IUPAC name of sodium 3-chloro-2-[(3-hydroxyoxetan-3-yl)methylamino]pyridine-4-thiolate (CID 168832026) is sodium 3-chloro-2-[(3-hydroxyoxetan-3-yl)methylamino]pyridine-4-thiolate.
What is the SMILES notation for sodium 3-chloro-2-[(3-hydroxyoxetan-3-yl)methylamino]pyridine-4-thiolate?
The canonical SMILES for sodium 3-chloro-2-[(3-hydroxyoxetan-3-yl)methylamino]pyridine-4-thiolate is OC1(CNc2nccc([S-])c2Cl)COC1.[Na+].
What is the InChIKey of sodium 3-chloro-2-[(3-hydroxyoxetan-3-yl)methylamino]pyridine-4-thiolate?
The InChIKey is PDAVNYNTVWFIMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11ClN2O2S.Na/c10-7-6(15)1-2-11-8(7)12-3-9(13)4-14-5-9;/h1-2,13H,3-5H2,(H2,11,12,15);/q;+1/p-1.
What are the key properties of sodium 3-chloro-2-[(3-hydroxyoxetan-3-yl)methylamino]pyridine-4-thiolate?
sodium 3-chloro-2-[(3-hydroxyoxetan-3-yl)methylamino]pyridine-4-thiolate has a molecular weight of 268.70 g/mol, XLogP of -2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-chloro-2-[(3-hydroxyoxetan-3-yl)methylamino]pyridine-4-thiolate is sourced from PubChem (CID 168832026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).