1-methyl-3,4-dihydro-2H-pyridine-6-thiolate

C6H10NS- — CID 134875621

IUPAC1-methyl-3,4-dihydro-2H-pyridine-6-thiolate
SMILESCN1CCCC=C1[S-]
InChIInChI=1S/C6H11NS/c1-7-5-3-2-4-6(7)8/h4,8H,2-3,5H2,1H3/p-1
InChIKeyBCYVZKMTTZNGEK-UHFFFAOYSA-M
MW128.22 g/mol
LogP1.10
Rot. Bonds

About 1-methyl-3,4-dihydro-2H-pyridine-6-thiolate

1-methyl-3,4-dihydro-2H-pyridine-6-thiolate (PubChem CID 134875621) has the molecular formula C6H10NS- and a molecular weight of 128.22 g/mol. Its IUPAC name is 1-methyl-3,4-dihydro-2H-pyridine-6-thiolate.

Molecular Properties

Compound Name1-methyl-3,4-dihydro-2H-pyridine-6-thiolate
PubChem CID134875621
Molecular FormulaC6H10NS-
Molecular Weight128.22 g/mol
Exact Mass128.05
IUPAC Name1-methyl-3,4-dihydro-2H-pyridine-6-thiolate
SMILESCN1CCCC=C1[S-]
InChIInChI=1S/C6H11NS/c1-7-5-3-2-4-6(7)8/h4,8H,2-3,5H2,1H3/p-1
InChIKeyBCYVZKMTTZNGEK-UHFFFAOYSA-M
XLogP1.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.22
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,4-dihydro-2H-pyridine-6-thiolate?
The IUPAC name of 1-methyl-3,4-dihydro-2H-pyridine-6-thiolate (CID 134875621) is 1-methyl-3,4-dihydro-2H-pyridine-6-thiolate.
What is the SMILES notation for 1-methyl-3,4-dihydro-2H-pyridine-6-thiolate?
The canonical SMILES for 1-methyl-3,4-dihydro-2H-pyridine-6-thiolate is CN1CCCC=C1[S-].
What is the InChIKey of 1-methyl-3,4-dihydro-2H-pyridine-6-thiolate?
The InChIKey is BCYVZKMTTZNGEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11NS/c1-7-5-3-2-4-6(7)8/h4,8H,2-3,5H2,1H3/p-1.
What are the key properties of 1-methyl-3,4-dihydro-2H-pyridine-6-thiolate?
1-methyl-3,4-dihydro-2H-pyridine-6-thiolate has a molecular weight of 128.22 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,4-dihydro-2H-pyridine-6-thiolate is sourced from PubChem (CID 134875621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).