5-(4-methylphenyl)-2-piperidin-1-ium-1-ylidene-1,3-dithiole-4-thiol

C15H18NS3+ — CID 11066780

IUPAC5-(4-methylphenyl)-2-piperidin-1-ium-1-ylidene-1,3-dithiole-4-thiol
SMILESCc1ccc(-c2sc(=[N+]3CCCCC3)sc2S)cc1
InChIInChI=1S/C15H17NS3/c1-11-5-7-12(8-6-11)13-14(17)19-15(18-13)16-9-3-2-4-10-16/h5-8H,2-4,9-10H2,1H3/p+1
InChIKeyYWJBQRKVIKCJCN-UHFFFAOYSA-O
MW308.52 g/mol
LogP4.03
Rot. Bonds1

About 5-(4-methylphenyl)-2-piperidin-1-ium-1-ylidene-1,3-dithiole-4-thiol

5-(4-methylphenyl)-2-piperidin-1-ium-1-ylidene-1,3-dithiole-4-thiol (PubChem CID 11066780) has the molecular formula C15H18NS3+ and a molecular weight of 308.52 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2-piperidin-1-ium-1-ylidene-1,3-dithiole-4-thiol.

Molecular Properties

Compound Name5-(4-methylphenyl)-2-piperidin-1-ium-1-ylidene-1,3-dithiole-4-thiol
PubChem CID11066780
Molecular FormulaC15H18NS3+
Molecular Weight308.52 g/mol
Exact Mass308.06
IUPAC Name5-(4-methylphenyl)-2-piperidin-1-ium-1-ylidene-1,3-dithiole-4-thiol
SMILESCc1ccc(-c2sc(=[N+]3CCCCC3)sc2S)cc1
InChIInChI=1S/C15H17NS3/c1-11-5-7-12(8-6-11)13-14(17)19-15(18-13)16-9-3-2-4-10-16/h5-8H,2-4,9-10H2,1H3/p+1
InChIKeyYWJBQRKVIKCJCN-UHFFFAOYSA-O
XLogP4.03
TPSA3.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-(4-methylphenyl)-2-piperidin-1-ium-1-ylidene-1,3-dithiole-4-thiol with MolForge

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Related Compounds

1-(4,5-dimethyl-1,3-dithiol-2-ylidene)piperidin-1-ium
CID 2781257
4-methylbenzenesulfonate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
CID 6452429
5,7-bis(4-methylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 102336686
potassium;hydride;1,4-xylene
CID 173420414
2,5-bis(4-methylphenyl)-3,4-bis(methylsulfanyl)thiophene
CID 129038099
3,5,5-trimethyl-2-[4-(4-methylphenyl)phenyl]-6,7-dihydro-4H-1-benzothiophene
CID 145031429
CID 23228407
CID 23228407
2-methyl-5-(4-methylphenyl)-4-phenyl-1,3-thiazole
CID 139241050
2-methyl-4-(4-methylphenyl)-5-phenyl-1,3-thiazole
CID 4654127
oxane;1,4-xylene
CID 66995829
cobalt;bis(1,4-xylene)
CID 67859603
methane;pentakis(1,4-xylene)
CID 160760083

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-2-piperidin-1-ium-1-ylidene-1,3-dithiole-4-thiol?
The IUPAC name of 5-(4-methylphenyl)-2-piperidin-1-ium-1-ylidene-1,3-dithiole-4-thiol (CID 11066780) is 5-(4-methylphenyl)-2-piperidin-1-ium-1-ylidene-1,3-dithiole-4-thiol.
What is the SMILES notation for 5-(4-methylphenyl)-2-piperidin-1-ium-1-ylidene-1,3-dithiole-4-thiol?
The canonical SMILES for 5-(4-methylphenyl)-2-piperidin-1-ium-1-ylidene-1,3-dithiole-4-thiol is Cc1ccc(-c2sc(=[N+]3CCCCC3)sc2S)cc1.
What is the InChIKey of 5-(4-methylphenyl)-2-piperidin-1-ium-1-ylidene-1,3-dithiole-4-thiol?
The InChIKey is YWJBQRKVIKCJCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17NS3/c1-11-5-7-12(8-6-11)13-14(17)19-15(18-13)16-9-3-2-4-10-16/h5-8H,2-4,9-10H2,1H3/p+1.
What are the key properties of 5-(4-methylphenyl)-2-piperidin-1-ium-1-ylidene-1,3-dithiole-4-thiol?
5-(4-methylphenyl)-2-piperidin-1-ium-1-ylidene-1,3-dithiole-4-thiol has a molecular weight of 308.52 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-2-piperidin-1-ium-1-ylidene-1,3-dithiole-4-thiol is sourced from PubChem (CID 11066780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).