1-(4-methylphenyl)-1,4-dithian-1-ium

C11H15S2+ — CID 140717739

IUPAC1-(4-methylphenyl)-1,4-dithian-1-ium
SMILESCc1ccc([S+]2CCSCC2)cc1
InChIInChI=1S/C11H15S2/c1-10-2-4-11(5-3-10)13-8-6-12-7-9-13/h2-5H,6-9H2,1H3/q+1
InChIKeyRGKMTBGVONDKGK-UHFFFAOYSA-N
MW211.38 g/mol
LogP2.72
Rot. Bonds1

About 1-(4-methylphenyl)-1,4-dithian-1-ium

1-(4-methylphenyl)-1,4-dithian-1-ium (PubChem CID 140717739) has the molecular formula C11H15S2+ and a molecular weight of 211.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)-1,4-dithian-1-ium.

Molecular Properties

Compound Name1-(4-methylphenyl)-1,4-dithian-1-ium
PubChem CID140717739
Molecular FormulaC11H15S2+
Molecular Weight211.38 g/mol
Exact Mass211.06
IUPAC Name1-(4-methylphenyl)-1,4-dithian-1-ium
SMILESCc1ccc([S+]2CCSCC2)cc1
InChIInChI=1S/C11H15S2/c1-10-2-4-11(5-3-10)13-8-6-12-7-9-13/h2-5H,6-9H2,1H3/q+1
InChIKeyRGKMTBGVONDKGK-UHFFFAOYSA-N
XLogP2.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-1,4-dithian-1-ium?
The IUPAC name of 1-(4-methylphenyl)-1,4-dithian-1-ium (CID 140717739) is 1-(4-methylphenyl)-1,4-dithian-1-ium.
What is the SMILES notation for 1-(4-methylphenyl)-1,4-dithian-1-ium?
The canonical SMILES for 1-(4-methylphenyl)-1,4-dithian-1-ium is Cc1ccc([S+]2CCSCC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-1,4-dithian-1-ium?
The InChIKey is RGKMTBGVONDKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15S2/c1-10-2-4-11(5-3-10)13-8-6-12-7-9-13/h2-5H,6-9H2,1H3/q+1.
What are the key properties of 1-(4-methylphenyl)-1,4-dithian-1-ium?
1-(4-methylphenyl)-1,4-dithian-1-ium has a molecular weight of 211.38 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-1,4-dithian-1-ium is sourced from PubChem (CID 140717739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).