ethane;5-(5-methyl-2-pyridinyl)pyridine-3-thiol

C13H16N2S — CID 142403744

IUPACethane;5-(5-methyl-2-pyridinyl)pyridine-3-thiol
SMILESCC.Cc1ccc(-c2cncc(S)c2)nc1
InChIInChI=1S/C11H10N2S.C2H6/c1-8-2-3-11(13-5-8)9-4-10(14)7-12-6-9;1-2/h2-7,14H,1H3;1-2H3
InChIKeyDLEUIMNQRQWPKW-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.77
Rot. Bonds1

About ethane;5-(5-methyl-2-pyridinyl)pyridine-3-thiol

ethane;5-(5-methyl-2-pyridinyl)pyridine-3-thiol (PubChem CID 142403744) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is ethane;5-(5-methyl-2-pyridinyl)pyridine-3-thiol.

Molecular Properties

Compound Nameethane;5-(5-methyl-2-pyridinyl)pyridine-3-thiol
PubChem CID142403744
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Nameethane;5-(5-methyl-2-pyridinyl)pyridine-3-thiol
SMILESCC.Cc1ccc(-c2cncc(S)c2)nc1
InChIInChI=1S/C11H10N2S.C2H6/c1-8-2-3-11(13-5-8)9-4-10(14)7-12-6-9;1-2/h2-7,14H,1H3;1-2H3
InChIKeyDLEUIMNQRQWPKW-UHFFFAOYSA-N
XLogP3.77
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethane;5-(5-methyl-2-pyridinyl)pyridine-3-thiol?
The IUPAC name of ethane;5-(5-methyl-2-pyridinyl)pyridine-3-thiol (CID 142403744) is ethane;5-(5-methyl-2-pyridinyl)pyridine-3-thiol.
What is the SMILES notation for ethane;5-(5-methyl-2-pyridinyl)pyridine-3-thiol?
The canonical SMILES for ethane;5-(5-methyl-2-pyridinyl)pyridine-3-thiol is CC.Cc1ccc(-c2cncc(S)c2)nc1.
What is the InChIKey of ethane;5-(5-methyl-2-pyridinyl)pyridine-3-thiol?
The InChIKey is DLEUIMNQRQWPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S.C2H6/c1-8-2-3-11(13-5-8)9-4-10(14)7-12-6-9;1-2/h2-7,14H,1H3;1-2H3.
What are the key properties of ethane;5-(5-methyl-2-pyridinyl)pyridine-3-thiol?
ethane;5-(5-methyl-2-pyridinyl)pyridine-3-thiol has a molecular weight of 232.35 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(5-methyl-2-pyridinyl)pyridine-3-thiol is sourced from PubChem (CID 142403744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).