1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid

C9H12NO2S2+ — CID 14127468

IUPAC1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid
SMILESO=C(O)C1CC[N+](=c2sccs2)CC1
InChIInChI=1S/C9H11NO2S2/c11-8(12)7-1-3-10(4-2-7)9-13-5-6-14-9/h5-7H,1-4H2/p+1
InChIKeyVAANDYZADWMQFC-UHFFFAOYSA-O
MW230.33 g/mol
LogP1.08
Rot. Bonds1

About 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid

1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid (PubChem CID 14127468) has the molecular formula C9H12NO2S2+ and a molecular weight of 230.33 g/mol. Its IUPAC name is 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid
PubChem CID14127468
Molecular FormulaC9H12NO2S2+
Molecular Weight230.33 g/mol
Exact Mass230.03
IUPAC Name1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid
SMILESO=C(O)C1CC[N+](=c2sccs2)CC1
InChIInChI=1S/C9H11NO2S2/c11-8(12)7-1-3-10(4-2-7)9-13-5-6-14-9/h5-7H,1-4H2/p+1
InChIKeyVAANDYZADWMQFC-UHFFFAOYSA-O
XLogP1.08
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate
CID 3064479
1-(1,3-Dithiol-2-ylidene)-4-carboxypiperidinium perchlorate
CID 14127467
Perchloryl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylate
CID 88623682
1-(3H-dithiol-1-ium-1-carbothioyl)piperidine-4-carboxylic acid
CID 172772588

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid?
The IUPAC name of 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid (CID 14127468) is 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid is O=C(O)C1CC[N+](=c2sccs2)CC1.
What is the InChIKey of 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid?
The InChIKey is VAANDYZADWMQFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11NO2S2/c11-8(12)7-1-3-10(4-2-7)9-13-5-6-14-9/h5-7H,1-4H2/p+1.
What are the key properties of 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid?
1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid has a molecular weight of 230.33 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-4-carboxylic acid is sourced from PubChem (CID 14127468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).