2-(piperidine-1-carbothioylsulfanyl)acetic acid

C8H13NO2S2 — CID 765738

IUPAC2-(piperidine-1-carbothioylsulfanyl)acetic acid
SMILESO=C(O)CSC(=S)N1CCCCC1
InChIInChI=1S/C8H13NO2S2/c10-7(11)6-13-8(12)9-4-2-1-3-5-9/h1-6H2,(H,10,11)
InChIKeyOKGGXLDTGBINSP-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.58
Rot. Bonds2

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

2-(piperidine-1-carbothioylsulfanyl)acetic acid (PubChem CID 765738) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-(piperidine-1-carbothioylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(piperidine-1-carbothioylsulfanyl)acetic acid
PubChem CID765738
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Name2-(piperidine-1-carbothioylsulfanyl)acetic acid
SMILESO=C(O)CSC(=S)N1CCCCC1
InChIInChI=1S/C8H13NO2S2/c10-7(11)6-13-8(12)9-4-2-1-3-5-9/h1-6H2,(H,10,11)
InChIKeyOKGGXLDTGBINSP-UHFFFAOYSA-N
XLogP1.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.58
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)acetic acid?
The IUPAC name of 2-(piperidine-1-carbothioylsulfanyl)acetic acid (CID 765738) is 2-(piperidine-1-carbothioylsulfanyl)acetic acid.
What is the SMILES notation for 2-(piperidine-1-carbothioylsulfanyl)acetic acid?
The canonical SMILES for 2-(piperidine-1-carbothioylsulfanyl)acetic acid is O=C(O)CSC(=S)N1CCCCC1.
What is the InChIKey of 2-(piperidine-1-carbothioylsulfanyl)acetic acid?
The InChIKey is OKGGXLDTGBINSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S2/c10-7(11)6-13-8(12)9-4-2-1-3-5-9/h1-6H2,(H,10,11).
What are the key properties of 2-(piperidine-1-carbothioylsulfanyl)acetic acid?
2-(piperidine-1-carbothioylsulfanyl)acetic acid has a molecular weight of 219.33 g/mol, XLogP of 1.58, 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)acetic acid is sourced from PubChem (CID 765738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).