ethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate

C16H16O2S — CID 80546290

IUPACethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate
SMILESCCOC(=O)/C=C/CSc1ccc2ccccc2c1
InChIInChI=1S/C16H16O2S/c1-2-18-16(17)8-5-11-19-15-10-9-13-6-3-4-7-14(13)12-15/h3-10,12H,2,11H2,1H3/b8-5+
InChIKeyQJJGOZHFICDCNH-VMPITWQZSA-N
MW272.37 g/mol
LogP4.05
Rot. Bonds5

About ethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate

ethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate (PubChem CID 80546290) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is ethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate
PubChem CID80546290
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Nameethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate
SMILESCCOC(=O)/C=C/CSc1ccc2ccccc2c1
InChIInChI=1S/C16H16O2S/c1-2-18-16(17)8-5-11-19-15-10-9-13-6-3-4-7-14(13)12-15/h3-10,12H,2,11H2,1H3/b8-5+
InChIKeyQJJGOZHFICDCNH-VMPITWQZSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate?
The IUPAC name of ethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate (CID 80546290) is ethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate is CCOC(=O)/C=C/CSc1ccc2ccccc2c1.
What is the InChIKey of ethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate?
The InChIKey is QJJGOZHFICDCNH-VMPITWQZSA-N. The full InChI is InChI=1S/C16H16O2S/c1-2-18-16(17)8-5-11-19-15-10-9-13-6-3-4-7-14(13)12-15/h3-10,12H,2,11H2,1H3/b8-5+.
What are the key properties of ethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate?
ethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate has a molecular weight of 272.37 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate is sourced from PubChem (CID 80546290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).