1-(4,5-dimethyl-1,3-dithiol-2-ylidene)piperidin-1-ium

C10H16NS2+ — CID 2781257

IUPAC1-(4,5-dimethyl-1,3-dithiol-2-ylidene)piperidin-1-ium
SMILESCc1sc(=[N+]2CCCCC2)sc1C
InChIInChI=1S/C10H16NS2/c1-8-9(2)13-10(12-8)11-6-4-3-5-7-11/h3-7H2,1-2H3/q+1
InChIKeyJZVRLAYJANIZMK-UHFFFAOYSA-N
MW214.38 g/mol
LogP2.38
Rot. Bonds

About 1-(4,5-dimethyl-1,3-dithiol-2-ylidene)piperidin-1-ium

1-(4,5-dimethyl-1,3-dithiol-2-ylidene)piperidin-1-ium (PubChem CID 2781257) has the molecular formula C10H16NS2+ and a molecular weight of 214.38 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,3-dithiol-2-ylidene)piperidin-1-ium.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,3-dithiol-2-ylidene)piperidin-1-ium
PubChem CID2781257
Molecular FormulaC10H16NS2+
Molecular Weight214.38 g/mol
Exact Mass214.07
IUPAC Name1-(4,5-dimethyl-1,3-dithiol-2-ylidene)piperidin-1-ium
SMILESCc1sc(=[N+]2CCCCC2)sc1C
InChIInChI=1S/C10H16NS2/c1-8-9(2)13-10(12-8)11-6-4-3-5-7-11/h3-7H2,1-2H3/q+1
InChIKeyJZVRLAYJANIZMK-UHFFFAOYSA-N
XLogP2.38
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-di(piperidin-1-ium-1-ylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiole-4,8-diol
CID 90716245
1-(4-hexadecylsulfanyl-5-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium iodide
CID 18526537
5-(4-methylphenyl)-2-piperidin-1-ium-1-ylidene-1,3-dithiole-4-thiol
CID 11066780
5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-dithiol-4-ol
CID 13029597
2-amino-2-methyl-1-(4-piperidin-1-ium-1-ylidenecyclohexa-2,5-dien-1-ylidene)propan-1-ol
CID 59904042
21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol
CID 76790500
1,3-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophene
CID 129040041
1-[2-methyl-6-(trichloromethyl)pyran-4-ylidene]piperidin-1-ium
CID 13378840
cyclohexane;silver
CID 158125667
2,3-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,4]benzodithiine-5,10-dione
CID 167045845
1-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]diselenol-2-ylidene)piperidin-1-ium
CID 102375377
2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepine-1,5-diium
CID 162466510

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,3-dithiol-2-ylidene)piperidin-1-ium?
The IUPAC name of 1-(4,5-dimethyl-1,3-dithiol-2-ylidene)piperidin-1-ium (CID 2781257) is 1-(4,5-dimethyl-1,3-dithiol-2-ylidene)piperidin-1-ium.
What is the SMILES notation for 1-(4,5-dimethyl-1,3-dithiol-2-ylidene)piperidin-1-ium?
The canonical SMILES for 1-(4,5-dimethyl-1,3-dithiol-2-ylidene)piperidin-1-ium is Cc1sc(=[N+]2CCCCC2)sc1C.
What is the InChIKey of 1-(4,5-dimethyl-1,3-dithiol-2-ylidene)piperidin-1-ium?
The InChIKey is JZVRLAYJANIZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16NS2/c1-8-9(2)13-10(12-8)11-6-4-3-5-7-11/h3-7H2,1-2H3/q+1.
What are the key properties of 1-(4,5-dimethyl-1,3-dithiol-2-ylidene)piperidin-1-ium?
1-(4,5-dimethyl-1,3-dithiol-2-ylidene)piperidin-1-ium has a molecular weight of 214.38 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,3-dithiol-2-ylidene)piperidin-1-ium is sourced from PubChem (CID 2781257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).