1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylic acid

C10H14NO2S3+ — CID 172772588

IUPAC1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=S)[S+]2C=CCS2)CC1
InChIInChI=1S/C10H13NO2S3/c12-9(13)8-2-4-11(5-3-8)10(14)16-7-1-6-15-16/h1,7-8H,2-6H2/p+1
InChIKeyNDWHNNZTCHTHNA-UHFFFAOYSA-O
MW276.43 g/mol
LogP1.86
Rot. Bonds1

About 1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylic acid

1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylic acid (PubChem CID 172772588) has the molecular formula C10H14NO2S3+ and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylic acid
PubChem CID172772588
Molecular FormulaC10H14NO2S3+
Molecular Weight276.43 g/mol
Exact Mass276.02
IUPAC Name1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=S)[S+]2C=CCS2)CC1
InChIInChI=1S/C10H13NO2S3/c12-9(13)8-2-4-11(5-3-8)10(14)16-7-1-6-15-16/h1,7-8H,2-6H2/p+1
InChIKeyNDWHNNZTCHTHNA-UHFFFAOYSA-O
XLogP1.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylate
CID 172772587
1-(1,3-Dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid
CID 14127468

Frequently Asked Questions

What is the IUPAC name of 1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylic acid (CID 172772588) is 1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=S)[S+]2C=CCS2)CC1.
What is the InChIKey of 1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylic acid?
The InChIKey is NDWHNNZTCHTHNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13NO2S3/c12-9(13)8-2-4-11(5-3-8)10(14)16-7-1-6-15-16/h1,7-8H,2-6H2/p+1.
What are the key properties of 1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylic acid?
1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylic acid has a molecular weight of 276.43 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 172772588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).