1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylate

C10H13NO2S3 — CID 172772587

IUPAC1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylate
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
InChIKeyNDWHNNZTCHTHNA-UHFFFAOYSA-N
MW275.42 g/mol
LogP0.53
Rot. Bonds1

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

1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylate (PubChem CID 172772587) has the molecular formula C10H13NO2S3 and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylate
PubChem CID172772587
Molecular FormulaC10H13NO2S3
Molecular Weight275.42 g/mol
Exact Mass275.01
IUPAC Name1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylate
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
InChIKeyNDWHNNZTCHTHNA-UHFFFAOYSA-N
XLogP0.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylate?
The IUPAC name of 1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylate (CID 172772587) is 1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylate.
What is the SMILES notation for 1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylate?
The canonical SMILES for 1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylate 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-carboxylate?
The InChIKey is NDWHNNZTCHTHNA-UHFFFAOYSA-N. 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.
What are the key properties of 1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylate?
1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylate has a molecular weight of 275.42 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylate is sourced from PubChem (CID 172772587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).