S-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate

C13H13NOS — CID 169457351

IUPACS-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C13H13NOS/c1-10(15)16-8-2-3-11-4-5-13-12(9-11)6-7-14-13/h2-7,9,14H,8H2,1H3
InChIKeyXUTQETZSVUQODM-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.46
Rot. Bonds3

About S-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate

S-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate (PubChem CID 169457351) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is S-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate
PubChem CID169457351
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC NameS-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C13H13NOS/c1-10(15)16-8-2-3-11-4-5-13-12(9-11)6-7-14-13/h2-7,9,14H,8H2,1H3
InChIKeyXUTQETZSVUQODM-UHFFFAOYSA-N
XLogP3.46
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(1H-indol-5-yl)but-3-enyl]acetamide
CID 170488817
S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate
CID 169457974
S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate
CID 169457957
S-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl] ethanethioate
CID 169457386
(E)-3-(1H-indol-5-yl)prop-2-en-1-amine
CID 117276942
5-(3-azidoprop-1-enyl)-1H-indole
CID 169461878
S-[3-(4-oxo-1H-pyridin-2-yl)prop-2-enyl] ethanethioate
CID 169456688
5-(4-bromobut-1-enyl)-1H-indole
CID 170497591
4-(1H-indol-5-yl)but-3-en-1-amine
CID 170487084
5-[(E)-3-(sulfinoamino)prop-1-enyl]-1H-indole
CID 89272280
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
CID 169456703
S-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate
CID 169457430

Frequently Asked Questions

What is the IUPAC name of S-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate (CID 169457351) is S-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc2[nH]ccc2c1.
What is the InChIKey of S-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate?
The InChIKey is XUTQETZSVUQODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-10(15)16-8-2-3-11-4-5-13-12(9-11)6-7-14-13/h2-7,9,14H,8H2,1H3.
What are the key properties of S-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate?
S-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate has a molecular weight of 231.32 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).