2-[2,2-bis(methylsulfanyl)ethenyl]-1-methylpyridin-1-ium iodide

C10H14INS2 — CID 3043809

IUPAC2-[2,2-bis(methylsulfanyl)ethenyl]-1-methylpyridin-1-ium iodide
SMILESCSC(=Cc1cccc[n+]1C)SC.[I-]
InChIInChI=1S/C10H14NS2.HI/c1-11-7-5-4-6-9(11)8-10(12-2)13-3;/h4-8H,1-3H3;1H/q+1;/p-1
InChIKeyTWJDZJHEVKWTDN-UHFFFAOYSA-M
MW339.27 g/mol
LogP-0.46
Rot. Bonds3

About 2-[2,2-bis(methylsulfanyl)ethenyl]-1-methylpyridin-1-ium iodide

2-[2,2-bis(methylsulfanyl)ethenyl]-1-methylpyridin-1-ium iodide (PubChem CID 3043809) has the molecular formula C10H14INS2 and a molecular weight of 339.27 g/mol. Its IUPAC name is 2-[2,2-bis(methylsulfanyl)ethenyl]-1-methylpyridin-1-ium iodide.

Molecular Properties

Compound Name2-[2,2-bis(methylsulfanyl)ethenyl]-1-methylpyridin-1-ium iodide
PubChem CID3043809
Molecular FormulaC10H14INS2
Molecular Weight339.27 g/mol
Exact Mass338.96
IUPAC Name2-[2,2-bis(methylsulfanyl)ethenyl]-1-methylpyridin-1-ium iodide
SMILESCSC(=Cc1cccc[n+]1C)SC.[I-]
InChIInChI=1S/C10H14NS2.HI/c1-11-7-5-4-6-9(11)8-10(12-2)13-3;/h4-8H,1-3H3;1H/q+1;/p-1
InChIKeyTWJDZJHEVKWTDN-UHFFFAOYSA-M
XLogP-0.46
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(methylsulfanyl)ethenyl]-1-methylpyridin-1-ium iodide?
The IUPAC name of 2-[2,2-bis(methylsulfanyl)ethenyl]-1-methylpyridin-1-ium iodide (CID 3043809) is 2-[2,2-bis(methylsulfanyl)ethenyl]-1-methylpyridin-1-ium iodide.
What is the SMILES notation for 2-[2,2-bis(methylsulfanyl)ethenyl]-1-methylpyridin-1-ium iodide?
The canonical SMILES for 2-[2,2-bis(methylsulfanyl)ethenyl]-1-methylpyridin-1-ium iodide is CSC(=Cc1cccc[n+]1C)SC.[I-].
What is the InChIKey of 2-[2,2-bis(methylsulfanyl)ethenyl]-1-methylpyridin-1-ium iodide?
The InChIKey is TWJDZJHEVKWTDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14NS2.HI/c1-11-7-5-4-6-9(11)8-10(12-2)13-3;/h4-8H,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[2,2-bis(methylsulfanyl)ethenyl]-1-methylpyridin-1-ium iodide?
2-[2,2-bis(methylsulfanyl)ethenyl]-1-methylpyridin-1-ium iodide has a molecular weight of 339.27 g/mol, XLogP of -0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(methylsulfanyl)ethenyl]-1-methylpyridin-1-ium iodide is sourced from PubChem (CID 3043809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).