2-(piperidine-1-carbothioylsulfanyl)propanoic acid

C9H15NO2S2 — CID 12816097

IUPAC2-(piperidine-1-carbothioylsulfanyl)propanoic acid
SMILESCC(SC(=S)N1CCCCC1)C(=O)O
InChIInChI=1S/C9H15NO2S2/c1-7(8(11)12)14-9(13)10-5-3-2-4-6-10/h7H,2-6H2,1H3,(H,11,12)
InChIKeyQVQFZIBJUCGNIQ-UHFFFAOYSA-N
MW233.36 g/mol
LogP1.96
Rot. Bonds2

About 2-(piperidine-1-carbothioylsulfanyl)propanoic acid

2-(piperidine-1-carbothioylsulfanyl)propanoic acid (PubChem CID 12816097) has the molecular formula C9H15NO2S2 and a molecular weight of 233.36 g/mol. Its IUPAC name is 2-(piperidine-1-carbothioylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(piperidine-1-carbothioylsulfanyl)propanoic acid
PubChem CID12816097
Molecular FormulaC9H15NO2S2
Molecular Weight233.36 g/mol
Exact Mass233.05
IUPAC Name2-(piperidine-1-carbothioylsulfanyl)propanoic acid
SMILESCC(SC(=S)N1CCCCC1)C(=O)O
InChIInChI=1S/C9H15NO2S2/c1-7(8(11)12)14-9(13)10-5-3-2-4-6-10/h7H,2-6H2,1H3,(H,11,12)
InChIKeyQVQFZIBJUCGNIQ-UHFFFAOYSA-N
XLogP1.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(piperidine-1-carbothioylsulfanyl)propanoic acid?
The IUPAC name of 2-(piperidine-1-carbothioylsulfanyl)propanoic acid (CID 12816097) is 2-(piperidine-1-carbothioylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(piperidine-1-carbothioylsulfanyl)propanoic acid?
The canonical SMILES for 2-(piperidine-1-carbothioylsulfanyl)propanoic acid is CC(SC(=S)N1CCCCC1)C(=O)O.
What is the InChIKey of 2-(piperidine-1-carbothioylsulfanyl)propanoic acid?
The InChIKey is QVQFZIBJUCGNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S2/c1-7(8(11)12)14-9(13)10-5-3-2-4-6-10/h7H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-(piperidine-1-carbothioylsulfanyl)propanoic acid?
2-(piperidine-1-carbothioylsulfanyl)propanoic acid has a molecular weight of 233.36 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidine-1-carbothioylsulfanyl)propanoic acid is sourced from PubChem (CID 12816097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).