2-[(4-bromophenyl)sulfanylmethyl]-1-methylpyridin-1-ium iodide

C13H13BrINS — CID 13058728

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-1-methylpyridin-1-ium iodide
SMILESC[n+]1ccccc1CSc1ccc(Br)cc1.[I-]
InChIInChI=1S/C13H13BrNS.HI/c1-15-9-3-2-4-12(15)10-16-13-7-5-11(14)6-8-13;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyNLNPMSGVIGEPCC-UHFFFAOYSA-M
MW422.13 g/mol
LogP0.57
Rot. Bonds3

About 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpyridin-1-ium iodide

2-[(4-bromophenyl)sulfanylmethyl]-1-methylpyridin-1-ium iodide (PubChem CID 13058728) has the molecular formula C13H13BrINS and a molecular weight of 422.13 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpyridin-1-ium iodide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-1-methylpyridin-1-ium iodide
PubChem CID13058728
Molecular FormulaC13H13BrINS
Molecular Weight422.13 g/mol
Exact Mass420.90
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-1-methylpyridin-1-ium iodide
SMILESC[n+]1ccccc1CSc1ccc(Br)cc1.[I-]
InChIInChI=1S/C13H13BrNS.HI/c1-15-9-3-2-4-12(15)10-16-13-7-5-11(14)6-8-13;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyNLNPMSGVIGEPCC-UHFFFAOYSA-M
XLogP0.57
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.13
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(4-bromophenyl)sulfanylmethyl]-1-methylpyridin-1-ium iodide?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpyridin-1-ium iodide (CID 13058728) is 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpyridin-1-ium iodide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpyridin-1-ium iodide?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpyridin-1-ium iodide is C[n+]1ccccc1CSc1ccc(Br)cc1.[I-].
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpyridin-1-ium iodide?
The InChIKey is NLNPMSGVIGEPCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13BrNS.HI/c1-15-9-3-2-4-12(15)10-16-13-7-5-11(14)6-8-13;/h2-9H,10H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpyridin-1-ium iodide?
2-[(4-bromophenyl)sulfanylmethyl]-1-methylpyridin-1-ium iodide has a molecular weight of 422.13 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpyridin-1-ium iodide is sourced from PubChem (CID 13058728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).