S-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate

C9H9ClOS2 — CID 169456579

IUPACS-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccsc1Cl
InChIInChI=1S/C9H9ClOS2/c1-7(11)12-5-2-3-8-4-6-13-9(8)10/h2-4,6H,5H2,1H3
InChIKeyMTKDFLGVYDQUJL-UHFFFAOYSA-N
MW232.76 g/mol
LogP3.69
Rot. Bonds3

About S-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate

S-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate (PubChem CID 169456579) has the molecular formula C9H9ClOS2 and a molecular weight of 232.76 g/mol. Its IUPAC name is S-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate
PubChem CID169456579
Molecular FormulaC9H9ClOS2
Molecular Weight232.76 g/mol
Exact Mass231.98
IUPAC NameS-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccsc1Cl
InChIInChI=1S/C9H9ClOS2/c1-7(11)12-5-2-3-8-4-6-13-9(8)10/h2-4,6H,5H2,1H3
InChIKeyMTKDFLGVYDQUJL-UHFFFAOYSA-N
XLogP3.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.76
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate
CID 169457038
S-[(E)-3-thiophen-2-ylprop-2-enyl] ethanethioate
CID 71663485
2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid
CID 169457724
2-[2-(3-acetylsulfanylprop-1-enyl)-5-chlorophenyl]acetic acid
CID 169457725
S-[4-[2-(hydroxymethyl)thiophen-3-yl]but-3-enyl] ethanethioate
CID 170479521
S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076
3-(2-chlorothiophen-3-yl)prop-2-ene-1-thiol
CID 169454531
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
S-[3-(2-chloro-4-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457203
S-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457201
S-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate
CID 169457525

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate (CID 169456579) is S-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccsc1Cl.
What is the InChIKey of S-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate?
The InChIKey is MTKDFLGVYDQUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClOS2/c1-7(11)12-5-2-3-8-4-6-13-9(8)10/h2-4,6H,5H2,1H3.
What are the key properties of S-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate?
S-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate has a molecular weight of 232.76 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).