1-(5-sulfanyl-3-pyridinyl)propan-1-one

C8H9NOS — CID 143328134

IUPAC1-(5-sulfanyl-3-pyridinyl)propan-1-one
SMILESCCC(=O)c1cncc(S)c1
InChIInChI=1S/C8H9NOS/c1-2-8(10)6-3-7(11)5-9-4-6/h3-5,11H,2H2,1H3
InChIKeyHNONUTFJHHGIBA-UHFFFAOYSA-N
MW167.23 g/mol
LogP1.96
Rot. Bonds2

About 1-(5-sulfanyl-3-pyridinyl)propan-1-one

1-(5-sulfanyl-3-pyridinyl)propan-1-one (PubChem CID 143328134) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 1-(5-sulfanyl-3-pyridinyl)propan-1-one.

Molecular Properties

Compound Name1-(5-sulfanyl-3-pyridinyl)propan-1-one
PubChem CID143328134
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name1-(5-sulfanyl-3-pyridinyl)propan-1-one
SMILESCCC(=O)c1cncc(S)c1
InChIInChI=1S/C8H9NOS/c1-2-8(10)6-3-7(11)5-9-4-6/h3-5,11H,2H2,1H3
InChIKeyHNONUTFJHHGIBA-UHFFFAOYSA-N
XLogP1.96
TPSA29.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-sulfanyl-3-pyridinyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-sulfanyl-3-pyridinyl)propan-1-one?
The IUPAC name of 1-(5-sulfanyl-3-pyridinyl)propan-1-one (CID 143328134) is 1-(5-sulfanyl-3-pyridinyl)propan-1-one.
What is the SMILES notation for 1-(5-sulfanyl-3-pyridinyl)propan-1-one?
The canonical SMILES for 1-(5-sulfanyl-3-pyridinyl)propan-1-one is CCC(=O)c1cncc(S)c1.
What is the InChIKey of 1-(5-sulfanyl-3-pyridinyl)propan-1-one?
The InChIKey is HNONUTFJHHGIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-2-8(10)6-3-7(11)5-9-4-6/h3-5,11H,2H2,1H3.
What are the key properties of 1-(5-sulfanyl-3-pyridinyl)propan-1-one?
1-(5-sulfanyl-3-pyridinyl)propan-1-one has a molecular weight of 167.23 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-sulfanyl-3-pyridinyl)propan-1-one is sourced from PubChem (CID 143328134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).