2-piperidin-4-ylethylsulfanylphosphonic acid

C7H16NO3PS — CID 175033775

IUPAC2-piperidin-4-ylethylsulfanylphosphonic acid
SMILESO=P(O)(O)SCCC1CCNCC1
InChIInChI=1S/C7H16NO3PS/c9-12(10,11)13-6-3-7-1-4-8-5-2-7/h7-8H,1-6H2,(H2,9,10,11)
InChIKeyVVAFGOJLSGJYBX-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.20
Rot. Bonds4

About 2-piperidin-4-ylethylsulfanylphosphonic acid

2-piperidin-4-ylethylsulfanylphosphonic acid (PubChem CID 175033775) has the molecular formula C7H16NO3PS and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-piperidin-4-ylethylsulfanylphosphonic acid.

Molecular Properties

Compound Name2-piperidin-4-ylethylsulfanylphosphonic acid
PubChem CID175033775
Molecular FormulaC7H16NO3PS
Molecular Weight225.25 g/mol
Exact Mass225.06
IUPAC Name2-piperidin-4-ylethylsulfanylphosphonic acid
SMILESO=P(O)(O)SCCC1CCNCC1
InChIInChI=1S/C7H16NO3PS/c9-12(10,11)13-6-3-7-1-4-8-5-2-7/h7-8H,1-6H2,(H2,9,10,11)
InChIKeyVVAFGOJLSGJYBX-UHFFFAOYSA-N
XLogP1.20
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-methoxyethylsulfanyl)ethyl]piperidine
CID 105061300
4-(2-cyclopentylsulfanylethyl)piperidine
CID 105061347
2-(2-piperidin-4-ylethylsulfanyl)ethanamine
CID 105061316
piperazine;4-(3-piperidin-4-ylpropyl)piperidine
CID 143744833
1-amino-4-piperidin-4-ylbutan-2-one
CID 56994536
5-piperidin-4-ylpentan-1-ol
CID 20528701
carbon dioxide;4-propylpiperidine
CID 162153913
2-[(4R)-azepan-4-yl]ethanol
CID 98601299
ethane;4-propylpiperidine
CID 142071399
2-piperidin-4-ylethanamine;trihydrochloride
CID 140995710
2-piperidin-4-ylethyl hydrogen sulfite
CID 174455298
4-(piperidin-4-ylmethyl)piperidine
CID 14123199

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylethylsulfanylphosphonic acid?
The IUPAC name of 2-piperidin-4-ylethylsulfanylphosphonic acid (CID 175033775) is 2-piperidin-4-ylethylsulfanylphosphonic acid.
What is the SMILES notation for 2-piperidin-4-ylethylsulfanylphosphonic acid?
The canonical SMILES for 2-piperidin-4-ylethylsulfanylphosphonic acid is O=P(O)(O)SCCC1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylethylsulfanylphosphonic acid?
The InChIKey is VVAFGOJLSGJYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16NO3PS/c9-12(10,11)13-6-3-7-1-4-8-5-2-7/h7-8H,1-6H2,(H2,9,10,11).
What are the key properties of 2-piperidin-4-ylethylsulfanylphosphonic acid?
2-piperidin-4-ylethylsulfanylphosphonic acid has a molecular weight of 225.25 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylethylsulfanylphosphonic acid is sourced from PubChem (CID 175033775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).