S-[3-(2-formylnaphthalen-1-yl)prop-2-enyl] ethanethioate

C16H14O2S — CID 169457992

IUPACS-[3-(2-formylnaphthalen-1-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1c(C=O)ccc2ccccc12
InChIInChI=1S/C16H14O2S/c1-12(18)19-10-4-7-16-14(11-17)9-8-13-5-2-3-6-15(13)16/h2-9,11H,10H2,1H3
InChIKeyLJBVADQHVUIILP-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.95
Rot. Bonds4

About S-[3-(2-formylnaphthalen-1-yl)prop-2-enyl] ethanethioate

S-[3-(2-formylnaphthalen-1-yl)prop-2-enyl] ethanethioate (PubChem CID 169457992) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is S-[3-(2-formylnaphthalen-1-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-formylnaphthalen-1-yl)prop-2-enyl] ethanethioate
PubChem CID169457992
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC NameS-[3-(2-formylnaphthalen-1-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1c(C=O)ccc2ccccc12
InChIInChI=1S/C16H14O2S/c1-12(18)19-10-4-7-16-14(11-17)9-8-13-5-2-3-6-15(13)16/h2-9,11H,10H2,1H3
InChIKeyLJBVADQHVUIILP-UHFFFAOYSA-N
XLogP3.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(3-anthracen-9-ylprop-2-enyl) ethanethioate
CID 169458206
1-(3-bromoprop-1-enyl)naphthalene-2-carbaldehyde
CID 169476208
1-(4-hydroxybut-1-enyl)naphthalene-2-carbaldehyde
CID 170477329
1-(4-aminobut-1-enyl)naphthalene-2-carbaldehyde
CID 170487685
1-[4-(methylamino)but-1-enyl]naphthalene-2-carbaldehyde
CID 170496520
S-[3-(3-formyl-2-pyridinyl)prop-2-enyl] ethanethioate
CID 169456965
S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457100
S-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate
CID 169457525
S-(3-quinolin-5-ylprop-2-enyl) ethanethioate
CID 169457408
S-(3-isoquinolin-8-ylprop-2-enyl) ethanethioate
CID 169457407
S-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl] ethanethioate
CID 169458118
1-[(Z)-2-(3-methoxyphenyl)ethenyl]naphthalene-2-carbaldehyde
CID 165389450

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-formylnaphthalen-1-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2-formylnaphthalen-1-yl)prop-2-enyl] ethanethioate (CID 169457992) is S-[3-(2-formylnaphthalen-1-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(2-formylnaphthalen-1-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2-formylnaphthalen-1-yl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1c(C=O)ccc2ccccc12.
What is the InChIKey of S-[3-(2-formylnaphthalen-1-yl)prop-2-enyl] ethanethioate?
The InChIKey is LJBVADQHVUIILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S/c1-12(18)19-10-4-7-16-14(11-17)9-8-13-5-2-3-6-15(13)16/h2-9,11H,10H2,1H3.
What are the key properties of S-[3-(2-formylnaphthalen-1-yl)prop-2-enyl] ethanethioate?
S-[3-(2-formylnaphthalen-1-yl)prop-2-enyl] ethanethioate has a molecular weight of 270.35 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-formylnaphthalen-1-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).