ethyl (E)-3-naphthalen-2-ylsulfanylprop-2-enoate

C15H14O2S — CID 134997345

IUPACethyl (E)-3-naphthalen-2-ylsulfanylprop-2-enoate
SMILESCCOC(=O)/C=C/Sc1ccc2ccccc2c1
InChIInChI=1S/C15H14O2S/c1-2-17-15(16)9-10-18-14-8-7-12-5-3-4-6-13(12)11-14/h3-11H,2H2,1H3/b10-9+
InChIKeyMBJLXHNDKRMECG-MDZDMXLPSA-N
MW258.34 g/mol
LogP4.01
Rot. Bonds4

About ethyl (E)-3-naphthalen-2-ylsulfanylprop-2-enoate

ethyl (E)-3-naphthalen-2-ylsulfanylprop-2-enoate (PubChem CID 134997345) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is ethyl (E)-3-naphthalen-2-ylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-naphthalen-2-ylsulfanylprop-2-enoate
PubChem CID134997345
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Nameethyl (E)-3-naphthalen-2-ylsulfanylprop-2-enoate
SMILESCCOC(=O)/C=C/Sc1ccc2ccccc2c1
InChIInChI=1S/C15H14O2S/c1-2-17-15(16)9-10-18-14-8-7-12-5-3-4-6-13(12)11-14/h3-11H,2H2,1H3/b10-9+
InChIKeyMBJLXHNDKRMECG-MDZDMXLPSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate
CID 80546290
ethyl 5-amino-4-methyl-5-naphthalen-2-ylpent-2-enoate
CID 57289580
ethyl 2-hydroxy-2-naphthalen-2-ylsulfanylacetate
CID 71387535
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
ethyl (E)-3-isoquinolin-3-ylprop-2-enoate
CID 67289613
ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
CID 86645813
ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate
CID 69128190
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl 3-anthracen-2-ylsulfanylpropanoate
CID 11659590
anthracene;ethyl carbamate
CID 174381530
ethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate
CID 88629687
ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)sulfanylpropanoate
CID 173425725

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-naphthalen-2-ylsulfanylprop-2-enoate?
The IUPAC name of ethyl (E)-3-naphthalen-2-ylsulfanylprop-2-enoate (CID 134997345) is ethyl (E)-3-naphthalen-2-ylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-naphthalen-2-ylsulfanylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-naphthalen-2-ylsulfanylprop-2-enoate is CCOC(=O)/C=C/Sc1ccc2ccccc2c1.
What is the InChIKey of ethyl (E)-3-naphthalen-2-ylsulfanylprop-2-enoate?
The InChIKey is MBJLXHNDKRMECG-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H14O2S/c1-2-17-15(16)9-10-18-14-8-7-12-5-3-4-6-13(12)11-14/h3-11H,2H2,1H3/b10-9+.
What are the key properties of ethyl (E)-3-naphthalen-2-ylsulfanylprop-2-enoate?
ethyl (E)-3-naphthalen-2-ylsulfanylprop-2-enoate has a molecular weight of 258.34 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-naphthalen-2-ylsulfanylprop-2-enoate is sourced from PubChem (CID 134997345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).