dihydroxy-methyl-(1-methylpyridin-1-ium-3-yl)-λ4-sulfane

C7H12NO2S+ — CID 169211106

IUPACdihydroxy-methyl-(1-methylpyridin-1-ium-3-yl)-λ4-sulfane
SMILESC[n+]1cccc(S(C)(O)O)c1
InChIInChI=1S/C7H11NO2S/c1-8-5-3-4-7(6-8)11(2,9)10/h3-6H,1-2H3,(H-,9,10)/p+1
InChIKeyQRLRTDNLDJISJQ-UHFFFAOYSA-O
MW174.25 g/mol
LogP1.25
Rot. Bonds1

About dihydroxy-methyl-(1-methylpyridin-1-ium-3-yl)-λ4-sulfane

dihydroxy-methyl-(1-methylpyridin-1-ium-3-yl)-λ4-sulfane (PubChem CID 169211106) has the molecular formula C7H12NO2S+ and a molecular weight of 174.25 g/mol. Its IUPAC name is dihydroxy-methyl-(1-methylpyridin-1-ium-3-yl)-λ4-sulfane.

Molecular Properties

Compound Namedihydroxy-methyl-(1-methylpyridin-1-ium-3-yl)-λ4-sulfane
PubChem CID169211106
Molecular FormulaC7H12NO2S+
Molecular Weight174.25 g/mol
Exact Mass174.06
IUPAC Namedihydroxy-methyl-(1-methylpyridin-1-ium-3-yl)-λ4-sulfane
SMILESC[n+]1cccc(S(C)(O)O)c1
InChIInChI=1S/C7H11NO2S/c1-8-5-3-4-7(6-8)11(2,9)10/h3-6H,1-2H3,(H-,9,10)/p+1
InChIKeyQRLRTDNLDJISJQ-UHFFFAOYSA-O
XLogP1.25
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dihydroxy-methyl-phenyl-λ4-sulfane
CID 58227647
(1-methylpyridin-1-ium-3-yl)methanediol
CID 14065284
1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate
CID 44890118
2-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid
CID 58913237
carbanide;1-methylpyridin-1-ium-3-carboxylic acid
CID 167588121
N,1-dimethylpyridin-1-ium-3-amine iodide
CID 44887181
1-methyl-3-pyridin-1-ium-1-ylpyridin-1-ium
CID 69032803
(1-methylpyridin-1-ium-3-yl)-triphenylstannane
CID 71337089
methyl 1-methylpyridin-1-ium-3-carboxylate chloride
CID 3084022
(NZ)-N-[1-(1-methylpyridin-1-ium-3-yl)ethylidene]hydroxylamine iodide
CID 54606207
methyl 1-methylpyridin-1-ium-3-carboxylate bromide
CID 117061302
1-methyl-3-(trifluoromethyl)pyridin-1-ium iodide
CID 44890101

Frequently Asked Questions

What is the IUPAC name of dihydroxy-methyl-(1-methylpyridin-1-ium-3-yl)-λ4-sulfane?
The IUPAC name of dihydroxy-methyl-(1-methylpyridin-1-ium-3-yl)-λ4-sulfane (CID 169211106) is dihydroxy-methyl-(1-methylpyridin-1-ium-3-yl)-λ4-sulfane.
What is the SMILES notation for dihydroxy-methyl-(1-methylpyridin-1-ium-3-yl)-λ4-sulfane?
The canonical SMILES for dihydroxy-methyl-(1-methylpyridin-1-ium-3-yl)-λ4-sulfane is C[n+]1cccc(S(C)(O)O)c1.
What is the InChIKey of dihydroxy-methyl-(1-methylpyridin-1-ium-3-yl)-λ4-sulfane?
The InChIKey is QRLRTDNLDJISJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11NO2S/c1-8-5-3-4-7(6-8)11(2,9)10/h3-6H,1-2H3,(H-,9,10)/p+1.
What are the key properties of dihydroxy-methyl-(1-methylpyridin-1-ium-3-yl)-λ4-sulfane?
dihydroxy-methyl-(1-methylpyridin-1-ium-3-yl)-λ4-sulfane has a molecular weight of 174.25 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-methyl-(1-methylpyridin-1-ium-3-yl)-λ4-sulfane is sourced from PubChem (CID 169211106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).