1-hydroxy-3-methyl-3H-pyridin-1-ium-2-thione

C6H8NOS+ — CID 90684357

IUPAC1-hydroxy-3-methyl-3H-pyridin-1-ium-2-thione
SMILESCC1C=CC=[N+](O)C1=S
InChIInChI=1S/C6H8NOS/c1-5-3-2-4-7(8)6(5)9/h2-5,8H,1H3/q+1
InChIKeyFKAAHDUBCDKSMR-UHFFFAOYSA-N
MW142.20 g/mol
LogP0.99
Rot. Bonds

About 1-hydroxy-3-methyl-3H-pyridin-1-ium-2-thione

1-hydroxy-3-methyl-3H-pyridin-1-ium-2-thione (PubChem CID 90684357) has the molecular formula C6H8NOS+ and a molecular weight of 142.20 g/mol. Its IUPAC name is 1-hydroxy-3-methyl-3H-pyridin-1-ium-2-thione.

Molecular Properties

Compound Name1-hydroxy-3-methyl-3H-pyridin-1-ium-2-thione
PubChem CID90684357
Molecular FormulaC6H8NOS+
Molecular Weight142.20 g/mol
Exact Mass142.03
IUPAC Name1-hydroxy-3-methyl-3H-pyridin-1-ium-2-thione
SMILESCC1C=CC=[N+](O)C1=S
InChIInChI=1S/C6H8NOS/c1-5-3-2-4-7(8)6(5)9/h2-5,8H,1H3/q+1
InChIKeyFKAAHDUBCDKSMR-UHFFFAOYSA-N
XLogP0.99
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-methyl-3H-pyridin-1-ium-2-thione?
The IUPAC name of 1-hydroxy-3-methyl-3H-pyridin-1-ium-2-thione (CID 90684357) is 1-hydroxy-3-methyl-3H-pyridin-1-ium-2-thione.
What is the SMILES notation for 1-hydroxy-3-methyl-3H-pyridin-1-ium-2-thione?
The canonical SMILES for 1-hydroxy-3-methyl-3H-pyridin-1-ium-2-thione is CC1C=CC=[N+](O)C1=S.
What is the InChIKey of 1-hydroxy-3-methyl-3H-pyridin-1-ium-2-thione?
The InChIKey is FKAAHDUBCDKSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8NOS/c1-5-3-2-4-7(8)6(5)9/h2-5,8H,1H3/q+1.
What are the key properties of 1-hydroxy-3-methyl-3H-pyridin-1-ium-2-thione?
1-hydroxy-3-methyl-3H-pyridin-1-ium-2-thione has a molecular weight of 142.20 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-methyl-3H-pyridin-1-ium-2-thione is sourced from PubChem (CID 90684357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).