S-[4-(6-chloro-3-hydroxy-2-pyridinyl)but-3-enyl] ethanethioate

C11H12ClNO2S — CID 170481198

IUPACS-[4-(6-chloro-3-hydroxy-2-pyridinyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1nc(Cl)ccc1O
InChIInChI=1S/C11H12ClNO2S/c1-8(14)16-7-3-2-4-9-10(15)5-6-11(12)13-9/h2,4-6,15H,3,7H2,1H3
InChIKeyIKPLWZZBFPDZSW-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.12
Rot. Bonds4

About S-[4-(6-chloro-3-hydroxy-2-pyridinyl)but-3-enyl] ethanethioate

S-[4-(6-chloro-3-hydroxy-2-pyridinyl)but-3-enyl] ethanethioate (PubChem CID 170481198) has the molecular formula C11H12ClNO2S and a molecular weight of 257.74 g/mol. Its IUPAC name is S-[4-(6-chloro-3-hydroxy-2-pyridinyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(6-chloro-3-hydroxy-2-pyridinyl)but-3-enyl] ethanethioate
PubChem CID170481198
Molecular FormulaC11H12ClNO2S
Molecular Weight257.74 g/mol
Exact Mass257.03
IUPAC NameS-[4-(6-chloro-3-hydroxy-2-pyridinyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1nc(Cl)ccc1O
InChIInChI=1S/C11H12ClNO2S/c1-8(14)16-7-3-2-4-9-10(15)5-6-11(12)13-9/h2,4-6,15H,3,7H2,1H3
InChIKeyIKPLWZZBFPDZSW-UHFFFAOYSA-N
XLogP3.12
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[4-(6-chloro-3-hydroxy-2-pyridinyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(6-chloro-3-hydroxy-2-pyridinyl)but-3-enyl] ethanethioate (CID 170481198) is S-[4-(6-chloro-3-hydroxy-2-pyridinyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(6-chloro-3-hydroxy-2-pyridinyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(6-chloro-3-hydroxy-2-pyridinyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1nc(Cl)ccc1O.
What is the InChIKey of S-[4-(6-chloro-3-hydroxy-2-pyridinyl)but-3-enyl] ethanethioate?
The InChIKey is IKPLWZZBFPDZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2S/c1-8(14)16-7-3-2-4-9-10(15)5-6-11(12)13-9/h2,4-6,15H,3,7H2,1H3.
What are the key properties of S-[4-(6-chloro-3-hydroxy-2-pyridinyl)but-3-enyl] ethanethioate?
S-[4-(6-chloro-3-hydroxy-2-pyridinyl)but-3-enyl] ethanethioate has a molecular weight of 257.74 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(6-chloro-3-hydroxy-2-pyridinyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170481198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).