3-methyl-2H-pyridine-3-thiol

C6H9NS — CID 89106565

IUPAC3-methyl-2H-pyridine-3-thiol
SMILESCC1(S)C=CC=NC1
InChIInChI=1S/C6H9NS/c1-6(8)3-2-4-7-5-6/h2-4,8H,5H2,1H3
InChIKeyYFOCNINWSINYPQ-UHFFFAOYSA-N
MW127.21 g/mol
LogP1.32
Rot. Bonds

About 3-methyl-2H-pyridine-3-thiol

3-methyl-2H-pyridine-3-thiol (PubChem CID 89106565) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 3-methyl-2H-pyridine-3-thiol.

Molecular Properties

Compound Name3-methyl-2H-pyridine-3-thiol
PubChem CID89106565
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name3-methyl-2H-pyridine-3-thiol
SMILESCC1(S)C=CC=NC1
InChIInChI=1S/C6H9NS/c1-6(8)3-2-4-7-5-6/h2-4,8H,5H2,1H3
InChIKeyYFOCNINWSINYPQ-UHFFFAOYSA-N
XLogP1.32
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2H-pyridine-3-thiol?
The IUPAC name of 3-methyl-2H-pyridine-3-thiol (CID 89106565) is 3-methyl-2H-pyridine-3-thiol.
What is the SMILES notation for 3-methyl-2H-pyridine-3-thiol?
The canonical SMILES for 3-methyl-2H-pyridine-3-thiol is CC1(S)C=CC=NC1.
What is the InChIKey of 3-methyl-2H-pyridine-3-thiol?
The InChIKey is YFOCNINWSINYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-6(8)3-2-4-7-5-6/h2-4,8H,5H2,1H3.
What are the key properties of 3-methyl-2H-pyridine-3-thiol?
3-methyl-2H-pyridine-3-thiol has a molecular weight of 127.21 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2H-pyridine-3-thiol is sourced from PubChem (CID 89106565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).