S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate

C11H12ClNO2S — CID 169457285

IUPACS-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate
SMILESCOc1ncc(C=CCSC(C)=O)cc1Cl
InChIInChI=1S/C11H12ClNO2S/c1-8(14)16-5-3-4-9-6-10(12)11(15-2)13-7-9/h3-4,6-7H,5H2,1-2H3
InChIKeySNWIKRMPVHHRMM-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.04
Rot. Bonds4

About S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate

S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate (PubChem CID 169457285) has the molecular formula C11H12ClNO2S and a molecular weight of 257.74 g/mol. Its IUPAC name is S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate
PubChem CID169457285
Molecular FormulaC11H12ClNO2S
Molecular Weight257.74 g/mol
Exact Mass257.03
IUPAC NameS-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate
SMILESCOc1ncc(C=CCSC(C)=O)cc1Cl
InChIInChI=1S/C11H12ClNO2S/c1-8(14)16-5-3-4-9-6-10(12)11(15-2)13-7-9/h3-4,6-7H,5H2,1-2H3
InChIKeySNWIKRMPVHHRMM-UHFFFAOYSA-N
XLogP3.04
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457080
5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid
CID 169457605
S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate
CID 169456879
S-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457210
S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457097
S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate
CID 169456623
S-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate
CID 169456668
S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457664
S-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate
CID 169456990
S-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate
CID 169456828
S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458511
S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081

Frequently Asked Questions

What is the IUPAC name of S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate (CID 169457285) is S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate is COc1ncc(C=CCSC(C)=O)cc1Cl.
What is the InChIKey of S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate?
The InChIKey is SNWIKRMPVHHRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2S/c1-8(14)16-5-3-4-9-6-10(12)11(15-2)13-7-9/h3-4,6-7H,5H2,1-2H3.
What are the key properties of S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate?
S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate has a molecular weight of 257.74 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).