1,4-dihydropyridin-2-ylmethanethiol

C6H9NS — CID 19831200

IUPAC1,4-dihydropyridin-2-ylmethanethiol
SMILESSCC1=CCC=CN1
InChIInChI=1S/C6H9NS/c8-5-6-3-1-2-4-7-6/h2-4,7-8H,1,5H2
InChIKeyAJGKBIRMMVYXPG-UHFFFAOYSA-N
MW127.21 g/mol
LogP1.31
Rot. Bonds1

About 1,4-dihydropyridin-2-ylmethanethiol

1,4-dihydropyridin-2-ylmethanethiol (PubChem CID 19831200) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 1,4-dihydropyridin-2-ylmethanethiol.

Molecular Properties

Compound Name1,4-dihydropyridin-2-ylmethanethiol
PubChem CID19831200
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name1,4-dihydropyridin-2-ylmethanethiol
SMILESSCC1=CCC=CN1
InChIInChI=1S/C6H9NS/c8-5-6-3-1-2-4-7-6/h2-4,7-8H,1,5H2
InChIKeyAJGKBIRMMVYXPG-UHFFFAOYSA-N
XLogP1.31
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Mercapto-ethyl-pyridine hydrochloride
CID 19066656
4-Mercapto-ethyl-pyridine
CID 19066657
(2,4-dimethyl-1H-pyridin-4-yl) thiohypofluorite
CID 144170215
2-Thiomethyldihydropyridine
CID 129792855
2-Methylpyridine-4-thiol
CID 20438980
1,4-Dihydropyridine-2-carbothialdehyde
CID 23165733
2-prop-2-enyl-1H-pyridine-4-thione
CID 67377735
3-(1,4-Dihydropyridin-2-ylmethylsulfanyl)prop-1-en-1-amine
CID 70046316
2-(Methylsulfanylmethyl)-1,4-dihydropyridine
CID 70065395
3-(1,4-Dihydropyridin-2-ylmethylsulfanyl)prop-1-en-2-amine
CID 70434037
2,4-dimethyl-1H-pyridine-4-thiol
CID 141840738
ethane;2-methyl-1H-pyridine-4-thione
CID 142369195

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydropyridin-2-ylmethanethiol?
The IUPAC name of 1,4-dihydropyridin-2-ylmethanethiol (CID 19831200) is 1,4-dihydropyridin-2-ylmethanethiol.
What is the SMILES notation for 1,4-dihydropyridin-2-ylmethanethiol?
The canonical SMILES for 1,4-dihydropyridin-2-ylmethanethiol is SCC1=CCC=CN1.
What is the InChIKey of 1,4-dihydropyridin-2-ylmethanethiol?
The InChIKey is AJGKBIRMMVYXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c8-5-6-3-1-2-4-7-6/h2-4,7-8H,1,5H2.
What are the key properties of 1,4-dihydropyridin-2-ylmethanethiol?
1,4-dihydropyridin-2-ylmethanethiol has a molecular weight of 127.21 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydropyridin-2-ylmethanethiol is sourced from PubChem (CID 19831200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).