S-[3-(6-chloro-1H-indol-3-yl)prop-2-enyl] ethanethioate

C13H12ClNOS — CID 169458583

IUPACS-[3-(6-chloro-1H-indol-3-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C13H12ClNOS/c1-9(16)17-6-2-3-10-8-15-13-7-11(14)4-5-12(10)13/h2-5,7-8,15H,6H2,1H3
InChIKeyVRMRGZOFZFYZNQ-UHFFFAOYSA-N
MW265.77 g/mol
LogP4.11
Rot. Bonds3

About S-[3-(6-chloro-1H-indol-3-yl)prop-2-enyl] ethanethioate

S-[3-(6-chloro-1H-indol-3-yl)prop-2-enyl] ethanethioate (PubChem CID 169458583) has the molecular formula C13H12ClNOS and a molecular weight of 265.77 g/mol. Its IUPAC name is S-[3-(6-chloro-1H-indol-3-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(6-chloro-1H-indol-3-yl)prop-2-enyl] ethanethioate
PubChem CID169458583
Molecular FormulaC13H12ClNOS
Molecular Weight265.77 g/mol
Exact Mass265.03
IUPAC NameS-[3-(6-chloro-1H-indol-3-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C13H12ClNOS/c1-9(16)17-6-2-3-10-8-15-13-7-11(14)4-5-12(10)13/h2-5,7-8,15H,6H2,1H3
InChIKeyVRMRGZOFZFYZNQ-UHFFFAOYSA-N
XLogP4.11
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076
2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid
CID 169457724
2-[2-(3-acetylsulfanylprop-1-enyl)-5-chlorophenyl]acetic acid
CID 169457725
6-chloro-1H-indole-3-carbaldehyde
CID 12614669
6-chloro-3-[(E)-2-nitroprop-1-enyl]-1H-indole
CID 46867787
S-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate
CID 169456579
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid
CID 169457720
S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate
CID 169456739
S-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl] ethanethioate
CID 169457942
S-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169457138
S-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457201

Frequently Asked Questions

What is the IUPAC name of S-[3-(6-chloro-1H-indol-3-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(6-chloro-1H-indol-3-yl)prop-2-enyl] ethanethioate (CID 169458583) is S-[3-(6-chloro-1H-indol-3-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(6-chloro-1H-indol-3-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(6-chloro-1H-indol-3-yl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of S-[3-(6-chloro-1H-indol-3-yl)prop-2-enyl] ethanethioate?
The InChIKey is VRMRGZOFZFYZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNOS/c1-9(16)17-6-2-3-10-8-15-13-7-11(14)4-5-12(10)13/h2-5,7-8,15H,6H2,1H3.
What are the key properties of S-[3-(6-chloro-1H-indol-3-yl)prop-2-enyl] ethanethioate?
S-[3-(6-chloro-1H-indol-3-yl)prop-2-enyl] ethanethioate has a molecular weight of 265.77 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(6-chloro-1H-indol-3-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).