2-methyl-1-propan-2-ylsulfanylisoquinolin-2-ium iodide

C13H16INS — CID 11759724

IUPAC2-methyl-1-propan-2-ylsulfanylisoquinolin-2-ium iodide
SMILESCC(C)Sc1c2ccccc2cc[n+]1C.[I-]
InChIInChI=1S/C13H16NS.HI/c1-10(2)15-13-12-7-5-4-6-11(12)8-9-14(13)3;/h4-10H,1-3H3;1H/q+1;/p-1
InChIKeyBFMNPRNDUQVHKC-UHFFFAOYSA-M
MW345.25 g/mol
LogP0.17
Rot. Bonds2

About 2-methyl-1-propan-2-ylsulfanylisoquinolin-2-ium iodide

2-methyl-1-propan-2-ylsulfanylisoquinolin-2-ium iodide (PubChem CID 11759724) has the molecular formula C13H16INS and a molecular weight of 345.25 g/mol. Its IUPAC name is 2-methyl-1-propan-2-ylsulfanylisoquinolin-2-ium iodide.

Molecular Properties

Compound Name2-methyl-1-propan-2-ylsulfanylisoquinolin-2-ium iodide
PubChem CID11759724
Molecular FormulaC13H16INS
Molecular Weight345.25 g/mol
Exact Mass345.00
IUPAC Name2-methyl-1-propan-2-ylsulfanylisoquinolin-2-ium iodide
SMILESCC(C)Sc1c2ccccc2cc[n+]1C.[I-]
InChIInChI=1S/C13H16NS.HI/c1-10(2)15-13-12-7-5-4-6-11(12)8-9-14(13)3;/h4-10H,1-3H3;1H/q+1;/p-1
InChIKeyBFMNPRNDUQVHKC-UHFFFAOYSA-M
XLogP0.17
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 50.17
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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Related Compounds

2-methyl-1-propan-2-ylisoquinolin-2-ium iodide
CID 11151118
1-isoquinolin-1-yl-2-methylisoquinolin-2-ium
CID 102203995
2-methoxy-1-propan-2-ylsulfanylnaphthalene
CID 170412845
1-[(1R)-1-[[(1R)-1-naphthalen-1-ylethyl]disulfanyl]ethyl]naphthalene
CID 131854345
naphthalen-1-yl-(4-propan-2-ylsulfanylphenyl)methanone
CID 11197546
1-(2-methoxynaphthalen-1-yl)-2-methylisoquinolin-2-ium
CID 101439644
1-butan-2-ylsulfanylnaphthalene
CID 46892889
1-(2-methyl-1-naphthalen-1-ylpropyl)naphthalene
CID 174755343
ethane;methane;1-propan-2-ylnaphthalene
CID 160778548
CID 174906138
CID 174906138
1-[(E,2S)-4-phenylbut-3-en-2-yl]naphthalene
CID 102229934
N-methyl-N-(1-naphthalen-1-ylethyl)propan-2-amine
CID 22982648

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propan-2-ylsulfanylisoquinolin-2-ium iodide?
The IUPAC name of 2-methyl-1-propan-2-ylsulfanylisoquinolin-2-ium iodide (CID 11759724) is 2-methyl-1-propan-2-ylsulfanylisoquinolin-2-ium iodide.
What is the SMILES notation for 2-methyl-1-propan-2-ylsulfanylisoquinolin-2-ium iodide?
The canonical SMILES for 2-methyl-1-propan-2-ylsulfanylisoquinolin-2-ium iodide is CC(C)Sc1c2ccccc2cc[n+]1C.[I-].
What is the InChIKey of 2-methyl-1-propan-2-ylsulfanylisoquinolin-2-ium iodide?
The InChIKey is BFMNPRNDUQVHKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16NS.HI/c1-10(2)15-13-12-7-5-4-6-11(12)8-9-14(13)3;/h4-10H,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-methyl-1-propan-2-ylsulfanylisoquinolin-2-ium iodide?
2-methyl-1-propan-2-ylsulfanylisoquinolin-2-ium iodide has a molecular weight of 345.25 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propan-2-ylsulfanylisoquinolin-2-ium iodide is sourced from PubChem (CID 11759724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).