sodium 3-chloro-2-[3-(methoxymethyl)azetidin-1-yl]pyridine-4-thiolate

C10H12ClN2NaOS — CID 168832080

IUPACsodium 3-chloro-2-[3-(methoxymethyl)azetidin-1-yl]pyridine-4-thiolate
SMILESCOCC1CN(c2nccc([S-])c2Cl)C1.[Na+]
InChIInChI=1S/C10H13ClN2OS.Na/c1-14-6-7-4-13(5-7)10-9(11)8(15)2-3-12-10;/h2-3,7H,4-6H2,1H3,(H,12,15);/q;+1/p-1
InChIKeySUHGTEJALMCOJF-UHFFFAOYSA-M
MW266.73 g/mol
LogP-1.27
Rot. Bonds3

About sodium 3-chloro-2-[3-(methoxymethyl)azetidin-1-yl]pyridine-4-thiolate

sodium 3-chloro-2-[3-(methoxymethyl)azetidin-1-yl]pyridine-4-thiolate (PubChem CID 168832080) has the molecular formula C10H12ClN2NaOS and a molecular weight of 266.73 g/mol. Its IUPAC name is sodium 3-chloro-2-[3-(methoxymethyl)azetidin-1-yl]pyridine-4-thiolate.

Molecular Properties

Compound Namesodium 3-chloro-2-[3-(methoxymethyl)azetidin-1-yl]pyridine-4-thiolate
PubChem CID168832080
Molecular FormulaC10H12ClN2NaOS
Molecular Weight266.73 g/mol
Exact Mass266.03
IUPAC Namesodium 3-chloro-2-[3-(methoxymethyl)azetidin-1-yl]pyridine-4-thiolate
SMILESCOCC1CN(c2nccc([S-])c2Cl)C1.[Na+]
InChIInChI=1S/C10H13ClN2OS.Na/c1-14-6-7-4-13(5-7)10-9(11)8(15)2-3-12-10;/h2-3,7H,4-6H2,1H3,(H,12,15);/q;+1/p-1
InChIKeySUHGTEJALMCOJF-UHFFFAOYSA-M
XLogP-1.27
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 5-1.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(methoxymethyl)azetidin-1-yl]pyridine-4-thiolate?
The IUPAC name of sodium 3-chloro-2-[3-(methoxymethyl)azetidin-1-yl]pyridine-4-thiolate (CID 168832080) is sodium 3-chloro-2-[3-(methoxymethyl)azetidin-1-yl]pyridine-4-thiolate.
What is the SMILES notation for sodium 3-chloro-2-[3-(methoxymethyl)azetidin-1-yl]pyridine-4-thiolate?
The canonical SMILES for sodium 3-chloro-2-[3-(methoxymethyl)azetidin-1-yl]pyridine-4-thiolate is COCC1CN(c2nccc([S-])c2Cl)C1.[Na+].
What is the InChIKey of sodium 3-chloro-2-[3-(methoxymethyl)azetidin-1-yl]pyridine-4-thiolate?
The InChIKey is SUHGTEJALMCOJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13ClN2OS.Na/c1-14-6-7-4-13(5-7)10-9(11)8(15)2-3-12-10;/h2-3,7H,4-6H2,1H3,(H,12,15);/q;+1/p-1.
What are the key properties of sodium 3-chloro-2-[3-(methoxymethyl)azetidin-1-yl]pyridine-4-thiolate?
sodium 3-chloro-2-[3-(methoxymethyl)azetidin-1-yl]pyridine-4-thiolate has a molecular weight of 266.73 g/mol, XLogP of -1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-chloro-2-[3-(methoxymethyl)azetidin-1-yl]pyridine-4-thiolate is sourced from PubChem (CID 168832080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).