S-[1-(6-chloro-3-pyridinyl)ethyl] ethanethioate

C9H10ClNOS — CID 87319082

IUPACS-[1-(6-chloro-3-pyridinyl)ethyl] ethanethioate
SMILESCC(=O)SC(C)c1ccc(Cl)nc1
InChIInChI=1S/C9H10ClNOS/c1-6(13-7(2)12)8-3-4-9(10)11-5-8/h3-6H,1-2H3
InChIKeyHMAZCFZPVYKBIB-UHFFFAOYSA-N
MW215.71 g/mol
LogP3.08
Rot. Bonds2

About S-[1-(6-chloro-3-pyridinyl)ethyl] ethanethioate

S-[1-(6-chloro-3-pyridinyl)ethyl] ethanethioate (PubChem CID 87319082) has the molecular formula C9H10ClNOS and a molecular weight of 215.71 g/mol. Its IUPAC name is S-[1-(6-chloro-3-pyridinyl)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[1-(6-chloro-3-pyridinyl)ethyl] ethanethioate
PubChem CID87319082
Molecular FormulaC9H10ClNOS
Molecular Weight215.71 g/mol
Exact Mass215.02
IUPAC NameS-[1-(6-chloro-3-pyridinyl)ethyl] ethanethioate
SMILESCC(=O)SC(C)c1ccc(Cl)nc1
InChIInChI=1S/C9H10ClNOS/c1-6(13-7(2)12)8-3-4-9(10)11-5-8/h3-6H,1-2H3
InChIKeyHMAZCFZPVYKBIB-UHFFFAOYSA-N
XLogP3.08
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.71
LogP ≤ 53.08
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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Related Compounds

3-(6-chloro-3-pyridinyl)butan-2-one
CID 59396961
ethyl (2R)-2-(6-chloro-3-pyridinyl)propanoate
CID 124564561
S-[(6-chloro-3-pyridinyl)methyl] ethanethioate
CID 6420468
(2R)-2-(6-chloro-3-pyridinyl)octan-1-ol
CID 124567268
2-(6-chloro-3-pyridinyl)octan-1-ol
CID 59729434
3-(6-chloro-3-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170823447
2,2,2-trichloroethyl (2S,3R)-2-(6-chloro-3-pyridinyl)-3-methylhexanoate
CID 134959385
(2R)-2-(6-chloro-3-pyridinyl)propanenitrile
CID 95169683
6-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]pyridine-3-carboxamide
CID 9218589
3-(6-chloro-3-pyridinyl)butan-2-ylidenecyanamide
CID 90755673
2-chloro-5-pentan-3-ylpyridine
CID 134459618
1-(6-chloro-3-pyridinyl)-3-methylbutane-1,2-diamine
CID 131049185

Frequently Asked Questions

What is the IUPAC name of S-[1-(6-chloro-3-pyridinyl)ethyl] ethanethioate?
The IUPAC name of S-[1-(6-chloro-3-pyridinyl)ethyl] ethanethioate (CID 87319082) is S-[1-(6-chloro-3-pyridinyl)ethyl] ethanethioate.
What is the SMILES notation for S-[1-(6-chloro-3-pyridinyl)ethyl] ethanethioate?
The canonical SMILES for S-[1-(6-chloro-3-pyridinyl)ethyl] ethanethioate is CC(=O)SC(C)c1ccc(Cl)nc1.
What is the InChIKey of S-[1-(6-chloro-3-pyridinyl)ethyl] ethanethioate?
The InChIKey is HMAZCFZPVYKBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNOS/c1-6(13-7(2)12)8-3-4-9(10)11-5-8/h3-6H,1-2H3.
What are the key properties of S-[1-(6-chloro-3-pyridinyl)ethyl] ethanethioate?
S-[1-(6-chloro-3-pyridinyl)ethyl] ethanethioate has a molecular weight of 215.71 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(6-chloro-3-pyridinyl)ethyl] ethanethioate is sourced from PubChem (CID 87319082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).