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

C9H14NS2+ — CID 11089251

IUPAC1-(4-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium
SMILESCc1csc(=[N+]2CCCCC2)s1
InChIInChI=1S/C9H14NS2/c1-8-7-11-9(12-8)10-5-3-2-4-6-10/h7H,2-6H2,1H3/q+1
InChIKeyPRIGBRCACACMFK-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.07
Rot. Bonds

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

1-(4-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium (PubChem CID 11089251) has the molecular formula C9H14NS2+ and a molecular weight of 200.35 g/mol. Its IUPAC name is 1-(4-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium.

Molecular Properties

Compound Name1-(4-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium
PubChem CID11089251
Molecular FormulaC9H14NS2+
Molecular Weight200.35 g/mol
Exact Mass200.06
IUPAC Name1-(4-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium
SMILESCc1csc(=[N+]2CCCCC2)s1
InChIInChI=1S/C9H14NS2/c1-8-7-11-9(12-8)10-5-3-2-4-6-10/h7H,2-6H2,1H3/q+1
InChIKeyPRIGBRCACACMFK-UHFFFAOYSA-N
XLogP2.07
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium?
The IUPAC name of 1-(4-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium (CID 11089251) is 1-(4-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium.
What is the SMILES notation for 1-(4-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium?
The canonical SMILES for 1-(4-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium is Cc1csc(=[N+]2CCCCC2)s1.
What is the InChIKey of 1-(4-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium?
The InChIKey is PRIGBRCACACMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14NS2/c1-8-7-11-9(12-8)10-5-3-2-4-6-10/h7H,2-6H2,1H3/q+1.
What are the key properties of 1-(4-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium?
1-(4-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium has a molecular weight of 200.35 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium is sourced from PubChem (CID 11089251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).