S-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl] ethanethioate

C17H16OS — CID 169458118

IUPACS-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C17H16OS/c1-12(18)19-11-3-5-13-7-8-15-10-9-14-4-2-6-16(13)17(14)15/h2-8H,9-11H2,1H3
InChIKeyUONUPMWYFDTUKW-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.23
Rot. Bonds3

About S-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl] ethanethioate

S-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl] ethanethioate (PubChem CID 169458118) has the molecular formula C17H16OS and a molecular weight of 268.38 g/mol. Its IUPAC name is S-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl] ethanethioate
PubChem CID169458118
Molecular FormulaC17H16OS
Molecular Weight268.38 g/mol
Exact Mass268.09
IUPAC NameS-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C17H16OS/c1-12(18)19-11-3-5-13-7-8-15-10-9-14-4-2-6-16(13)17(14)15/h2-8H,9-11H2,1H3
InChIKeyUONUPMWYFDTUKW-UHFFFAOYSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-[3-(1,2-dihydroacenaphthylen-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-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl]acetamide
CID 169466362
methyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate
CID 170501790
ethyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate
CID 170797038
5-(3-bromoprop-1-enyl)-1,2-dihydroacenaphthylene
CID 169476332
5-(3-azidoprop-1-enyl)-1,2-dihydroacenaphthylene
CID 169462599
S-(3-quinolin-5-ylprop-2-enyl) ethanethioate
CID 169457408
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
CID 169456703
methyl 3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoate
CID 169479674
S-(3-isoquinolin-8-ylprop-2-enyl) ethanethioate
CID 169457407
S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate
CID 169456758
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005
S-[3-(2-formylnaphthalen-1-yl)prop-2-enyl] ethanethioate
CID 169457992

Frequently Asked Questions

What is the IUPAC name of S-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl] ethanethioate (CID 169458118) is S-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc2c3c(cccc13)CC2.
What is the InChIKey of S-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl] ethanethioate?
The InChIKey is UONUPMWYFDTUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16OS/c1-12(18)19-11-3-5-13-7-8-15-10-9-14-4-2-6-16(13)17(14)15/h2-8H,9-11H2,1H3.
What are the key properties of S-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl] ethanethioate?
S-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl] ethanethioate has a molecular weight of 268.38 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).