piperidin-1-ylmethylsulfanylphosphonic acid

C6H14NO3PS — CID 167617396

IUPACpiperidin-1-ylmethylsulfanylphosphonic acid
SMILESO=P(O)(O)SCN1CCCCC1
InChIInChI=1S/C6H14NO3PS/c8-11(9,10)12-6-7-4-2-1-3-5-7/h1-6H2,(H2,8,9,10)
InChIKeyKPJSCTJXHOUFMS-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.26
Rot. Bonds3

About piperidin-1-ylmethylsulfanylphosphonic acid

piperidin-1-ylmethylsulfanylphosphonic acid (PubChem CID 167617396) has the molecular formula C6H14NO3PS and a molecular weight of 211.22 g/mol. Its IUPAC name is piperidin-1-ylmethylsulfanylphosphonic acid.

Molecular Properties

Compound Namepiperidin-1-ylmethylsulfanylphosphonic acid
PubChem CID167617396
Molecular FormulaC6H14NO3PS
Molecular Weight211.22 g/mol
Exact Mass211.04
IUPAC Namepiperidin-1-ylmethylsulfanylphosphonic acid
SMILESO=P(O)(O)SCN1CCCCC1
InChIInChI=1S/C6H14NO3PS/c8-11(9,10)12-6-7-4-2-1-3-5-7/h1-6H2,(H2,8,9,10)
InChIKeyKPJSCTJXHOUFMS-UHFFFAOYSA-N
XLogP1.26
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-phosphono-1-piperidin-1-ylpropan-2-yl)phosphonic acid
CID 57189331
(1-amino-1-phosphono-2-piperidin-1-ylethyl)phosphonic acid
CID 57081293
[(2S)-1-phosphono-3-piperidin-1-ylpropan-2-yl]phosphonic acid
CID 7272394
azepan-1-ylphosphonic acid
CID 13100816
S-(pyrrolidin-1-ylmethyl)thiohydroxylamine
CID 23354513
cyclohexane;phosphoric acid
CID 66712199
[4-(phosphonomethyl)-1,7,10-trioxa-4,13-diazacyclooctadec-13-yl]methylphosphonic acid
CID 154388192
pyrrolidin-1-ylphosphonic acid
CID 18956500
3-(azocan-1-yl)-2-hydroxypropanoic acid
CID 130593606
(2-oxo-2-piperidin-1-ylethyl)phosphonic acid
CID 19906153
1-[(2,3,4,5,6-pentachlorophenyl)sulfanylmethyl]piperidine
CID 154112453
2-(azonan-1-yl)acetohydrazide
CID 130750156

Frequently Asked Questions

What is the IUPAC name of piperidin-1-ylmethylsulfanylphosphonic acid?
The IUPAC name of piperidin-1-ylmethylsulfanylphosphonic acid (CID 167617396) is piperidin-1-ylmethylsulfanylphosphonic acid.
What is the SMILES notation for piperidin-1-ylmethylsulfanylphosphonic acid?
The canonical SMILES for piperidin-1-ylmethylsulfanylphosphonic acid is O=P(O)(O)SCN1CCCCC1.
What is the InChIKey of piperidin-1-ylmethylsulfanylphosphonic acid?
The InChIKey is KPJSCTJXHOUFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO3PS/c8-11(9,10)12-6-7-4-2-1-3-5-7/h1-6H2,(H2,8,9,10).
What are the key properties of piperidin-1-ylmethylsulfanylphosphonic acid?
piperidin-1-ylmethylsulfanylphosphonic acid has a molecular weight of 211.22 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-ylmethylsulfanylphosphonic acid is sourced from PubChem (CID 167617396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).