(4-methylsulfanylpyridin-1-ium-1-yl)methanesulfonic acid

C7H10NO3S2+ — CID 19826772

IUPAC(4-methylsulfanylpyridin-1-ium-1-yl)methanesulfonic acid
SMILESCSc1cc[n+](CS(=O)(=O)O)cc1
InChIInChI=1S/C7H9NO3S2/c1-12-7-2-4-8(5-3-7)6-13(9,10)11/h2-5H,6H2,1H3/p+1
InChIKeyWWLQMICLNGEOJW-UHFFFAOYSA-O
MW220.29 g/mol
LogP0.54
Rot. Bonds3

About (4-methylsulfanylpyridin-1-ium-1-yl)methanesulfonic acid

(4-methylsulfanylpyridin-1-ium-1-yl)methanesulfonic acid (PubChem CID 19826772) has the molecular formula C7H10NO3S2+ and a molecular weight of 220.29 g/mol. Its IUPAC name is (4-methylsulfanylpyridin-1-ium-1-yl)methanesulfonic acid.

Molecular Properties

Compound Name(4-methylsulfanylpyridin-1-ium-1-yl)methanesulfonic acid
PubChem CID19826772
Molecular FormulaC7H10NO3S2+
Molecular Weight220.29 g/mol
Exact Mass220.01
IUPAC Name(4-methylsulfanylpyridin-1-ium-1-yl)methanesulfonic acid
SMILESCSc1cc[n+](CS(=O)(=O)O)cc1
InChIInChI=1S/C7H9NO3S2/c1-12-7-2-4-8(5-3-7)6-13(9,10)11/h2-5H,6H2,1H3/p+1
InChIKeyWWLQMICLNGEOJW-UHFFFAOYSA-O
XLogP0.54
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylsulfanylpyridin-1-ium-1-yl)acetic acid
CID 19826816
ethane;pyridin-1-ium-1-ylmethanesulfonic acid
CID 91382523
4-methylsulfanyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium
CID 22156630
1-methyl-4-methylsulfanylpyridin-1-ium
CID 3040626
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
[4-(3-bromo-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid
CID 155053835
4-methylsulfanyl-1-[(1-oxidopyridin-1-ium-4-yl)methyl]pyridin-1-ium chloride
CID 67887873
hydrogen peroxide;methylsulfanylbenzene
CID 87661079
sodium 4-methylsulfanylbenzenesulfonate
CID 175409375
1-ethyl-4-methylsulfanylbenzene
CID 142218139
2-chloro-N-(4-methylsulfanylphenyl)ethanesulfonamide
CID 107650614
trimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium
CID 134344418

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylpyridin-1-ium-1-yl)methanesulfonic acid?
The IUPAC name of (4-methylsulfanylpyridin-1-ium-1-yl)methanesulfonic acid (CID 19826772) is (4-methylsulfanylpyridin-1-ium-1-yl)methanesulfonic acid.
What is the SMILES notation for (4-methylsulfanylpyridin-1-ium-1-yl)methanesulfonic acid?
The canonical SMILES for (4-methylsulfanylpyridin-1-ium-1-yl)methanesulfonic acid is CSc1cc[n+](CS(=O)(=O)O)cc1.
What is the InChIKey of (4-methylsulfanylpyridin-1-ium-1-yl)methanesulfonic acid?
The InChIKey is WWLQMICLNGEOJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H9NO3S2/c1-12-7-2-4-8(5-3-7)6-13(9,10)11/h2-5H,6H2,1H3/p+1.
What are the key properties of (4-methylsulfanylpyridin-1-ium-1-yl)methanesulfonic acid?
(4-methylsulfanylpyridin-1-ium-1-yl)methanesulfonic acid has a molecular weight of 220.29 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylpyridin-1-ium-1-yl)methanesulfonic acid is sourced from PubChem (CID 19826772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).