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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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).