S-[(6-chloro-3-pyridinyl)methyl] ethanethioate

C8H8ClNOS — CID 6420468

IUPACS-[(6-chloro-3-pyridinyl)methyl] ethanethioate
SMILESCC(=O)SCc1ccc(Cl)nc1
InChIInChI=1S/C8H8ClNOS/c1-6(11)12-5-7-2-3-8(9)10-4-7/h2-4H,5H2,1H3
InChIKeyLWHCQOPHKUMPJU-UHFFFAOYSA-N
MW201.68 g/mol
LogP2.51
Rot. Bonds2

About S-[(6-chloro-3-pyridinyl)methyl] ethanethioate

S-[(6-chloro-3-pyridinyl)methyl] ethanethioate (PubChem CID 6420468) has the molecular formula C8H8ClNOS and a molecular weight of 201.68 g/mol. Its IUPAC name is S-[(6-chloro-3-pyridinyl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(6-chloro-3-pyridinyl)methyl] ethanethioate
PubChem CID6420468
Molecular FormulaC8H8ClNOS
Molecular Weight201.68 g/mol
Exact Mass201.00
IUPAC NameS-[(6-chloro-3-pyridinyl)methyl] ethanethioate
SMILESCC(=O)SCc1ccc(Cl)nc1
InChIInChI=1S/C8H8ClNOS/c1-6(11)12-5-7-2-3-8(9)10-4-7/h2-4H,5H2,1H3
InChIKeyLWHCQOPHKUMPJU-UHFFFAOYSA-N
XLogP2.51
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.68
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(6-chloro-3-pyridinyl)methyl] ethanethioate?
The IUPAC name of S-[(6-chloro-3-pyridinyl)methyl] ethanethioate (CID 6420468) is S-[(6-chloro-3-pyridinyl)methyl] ethanethioate.
What is the SMILES notation for S-[(6-chloro-3-pyridinyl)methyl] ethanethioate?
The canonical SMILES for S-[(6-chloro-3-pyridinyl)methyl] ethanethioate is CC(=O)SCc1ccc(Cl)nc1.
What is the InChIKey of S-[(6-chloro-3-pyridinyl)methyl] ethanethioate?
The InChIKey is LWHCQOPHKUMPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNOS/c1-6(11)12-5-7-2-3-8(9)10-4-7/h2-4H,5H2,1H3.
What are the key properties of S-[(6-chloro-3-pyridinyl)methyl] ethanethioate?
S-[(6-chloro-3-pyridinyl)methyl] ethanethioate has a molecular weight of 201.68 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(6-chloro-3-pyridinyl)methyl] ethanethioate is sourced from PubChem (CID 6420468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).