S-[3-(3-chloro-2-pyridinyl)prop-2-enyl] ethanethioate

C10H10ClNOS — CID 169456653

IUPACS-[3-(3-chloro-2-pyridinyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ncccc1Cl
InChIInChI=1S/C10H10ClNOS/c1-8(13)14-7-3-5-10-9(11)4-2-6-12-10/h2-6H,7H2,1H3
InChIKeyGPPYBLIKMFBTRR-UHFFFAOYSA-N
MW227.72 g/mol
LogP3.03
Rot. Bonds3

About S-[3-(3-chloro-2-pyridinyl)prop-2-enyl] ethanethioate

S-[3-(3-chloro-2-pyridinyl)prop-2-enyl] ethanethioate (PubChem CID 169456653) has the molecular formula C10H10ClNOS and a molecular weight of 227.72 g/mol. Its IUPAC name is S-[3-(3-chloro-2-pyridinyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-chloro-2-pyridinyl)prop-2-enyl] ethanethioate
PubChem CID169456653
Molecular FormulaC10H10ClNOS
Molecular Weight227.72 g/mol
Exact Mass227.02
IUPAC NameS-[3-(3-chloro-2-pyridinyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ncccc1Cl
InChIInChI=1S/C10H10ClNOS/c1-8(13)14-7-3-5-10-9(11)4-2-6-12-10/h2-6H,7H2,1H3
InChIKeyGPPYBLIKMFBTRR-UHFFFAOYSA-N
XLogP3.03
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-(3-chloro-2-pyridinyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(3-chloro-2-pyridinyl)prop-2-enyl] ethanethioate (CID 169456653) is S-[3-(3-chloro-2-pyridinyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(3-chloro-2-pyridinyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(3-chloro-2-pyridinyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ncccc1Cl.
What is the InChIKey of S-[3-(3-chloro-2-pyridinyl)prop-2-enyl] ethanethioate?
The InChIKey is GPPYBLIKMFBTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNOS/c1-8(13)14-7-3-5-10-9(11)4-2-6-12-10/h2-6H,7H2,1H3.
What are the key properties of S-[3-(3-chloro-2-pyridinyl)prop-2-enyl] ethanethioate?
S-[3-(3-chloro-2-pyridinyl)prop-2-enyl] ethanethioate has a molecular weight of 227.72 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-chloro-2-pyridinyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).