2-(5-sulfanyl-1,2,3,6-tetrahydropyridin-4-yl)prop-2-enenitrile

C8H10N2S — CID 143151788

IUPAC2-(5-sulfanyl-1,2,3,6-tetrahydropyridin-4-yl)prop-2-enenitrile
SMILESC=C(C#N)C1=C(S)CNCC1
InChIInChI=1S/C8H10N2S/c1-6(4-9)7-2-3-10-5-8(7)11/h10-11H,1-3,5H2
InChIKeyQAZRKIBTISLIEE-UHFFFAOYSA-N
MW166.25 g/mol
LogP1.24
Rot. Bonds1

About 2-(5-sulfanyl-1,2,3,6-tetrahydropyridin-4-yl)prop-2-enenitrile

2-(5-sulfanyl-1,2,3,6-tetrahydropyridin-4-yl)prop-2-enenitrile (PubChem CID 143151788) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is 2-(5-sulfanyl-1,2,3,6-tetrahydropyridin-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(5-sulfanyl-1,2,3,6-tetrahydropyridin-4-yl)prop-2-enenitrile
PubChem CID143151788
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name2-(5-sulfanyl-1,2,3,6-tetrahydropyridin-4-yl)prop-2-enenitrile
SMILESC=C(C#N)C1=C(S)CNCC1
InChIInChI=1S/C8H10N2S/c1-6(4-9)7-2-3-10-5-8(7)11/h10-11H,1-3,5H2
InChIKeyQAZRKIBTISLIEE-UHFFFAOYSA-N
XLogP1.24
TPSA35.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-sulfanyl-1,2,3,6-tetrahydropyridin-4-yl)prop-2-enenitrile?
The IUPAC name of 2-(5-sulfanyl-1,2,3,6-tetrahydropyridin-4-yl)prop-2-enenitrile (CID 143151788) is 2-(5-sulfanyl-1,2,3,6-tetrahydropyridin-4-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(5-sulfanyl-1,2,3,6-tetrahydropyridin-4-yl)prop-2-enenitrile?
The canonical SMILES for 2-(5-sulfanyl-1,2,3,6-tetrahydropyridin-4-yl)prop-2-enenitrile is C=C(C#N)C1=C(S)CNCC1.
What is the InChIKey of 2-(5-sulfanyl-1,2,3,6-tetrahydropyridin-4-yl)prop-2-enenitrile?
The InChIKey is QAZRKIBTISLIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c1-6(4-9)7-2-3-10-5-8(7)11/h10-11H,1-3,5H2.
What are the key properties of 2-(5-sulfanyl-1,2,3,6-tetrahydropyridin-4-yl)prop-2-enenitrile?
2-(5-sulfanyl-1,2,3,6-tetrahydropyridin-4-yl)prop-2-enenitrile has a molecular weight of 166.25 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-sulfanyl-1,2,3,6-tetrahydropyridin-4-yl)prop-2-enenitrile is sourced from PubChem (CID 143151788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).