ethyl (E)-3-[2-(2-methylphenyl)sulfanylnaphthalen-1-yl]prop-2-enoate

C22H20O2S — CID 146162708

IUPACethyl (E)-3-[2-(2-methylphenyl)sulfanylnaphthalen-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(Sc2ccccc2C)ccc2ccccc12
InChIInChI=1S/C22H20O2S/c1-3-24-22(23)15-13-19-18-10-6-5-9-17(18)12-14-21(19)25-20-11-7-4-8-16(20)2/h4-15H,3H2,1-2H3/b15-13+
InChIKeyTYSUFPMLDAQHGL-FYWRMAATSA-N
MW348.47 g/mol
LogP5.88
Rot. Bonds5

About ethyl (E)-3-[2-(2-methylphenyl)sulfanylnaphthalen-1-yl]prop-2-enoate

ethyl (E)-3-[2-(2-methylphenyl)sulfanylnaphthalen-1-yl]prop-2-enoate (PubChem CID 146162708) has the molecular formula C22H20O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is ethyl (E)-3-[2-(2-methylphenyl)sulfanylnaphthalen-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(2-methylphenyl)sulfanylnaphthalen-1-yl]prop-2-enoate
PubChem CID146162708
Molecular FormulaC22H20O2S
Molecular Weight348.47 g/mol
Exact Mass348.12
IUPAC Nameethyl (E)-3-[2-(2-methylphenyl)sulfanylnaphthalen-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(Sc2ccccc2C)ccc2ccccc12
InChIInChI=1S/C22H20O2S/c1-3-24-22(23)15-13-19-18-10-6-5-9-17(18)12-14-21(19)25-20-11-7-4-8-16(20)2/h4-15H,3H2,1-2H3/b15-13+
InChIKeyTYSUFPMLDAQHGL-FYWRMAATSA-N
XLogP5.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.88
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

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ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate
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ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
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ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
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ethyl (E)-3-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]prop-2-enoate
CID 67894006
ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
CID 86645813
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CID 169480916

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(2-methylphenyl)sulfanylnaphthalen-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(2-methylphenyl)sulfanylnaphthalen-1-yl]prop-2-enoate (CID 146162708) is ethyl (E)-3-[2-(2-methylphenyl)sulfanylnaphthalen-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(2-methylphenyl)sulfanylnaphthalen-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(2-methylphenyl)sulfanylnaphthalen-1-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(Sc2ccccc2C)ccc2ccccc12.
What is the InChIKey of ethyl (E)-3-[2-(2-methylphenyl)sulfanylnaphthalen-1-yl]prop-2-enoate?
The InChIKey is TYSUFPMLDAQHGL-FYWRMAATSA-N. The full InChI is InChI=1S/C22H20O2S/c1-3-24-22(23)15-13-19-18-10-6-5-9-17(18)12-14-21(19)25-20-11-7-4-8-16(20)2/h4-15H,3H2,1-2H3/b15-13+.
What are the key properties of ethyl (E)-3-[2-(2-methylphenyl)sulfanylnaphthalen-1-yl]prop-2-enoate?
ethyl (E)-3-[2-(2-methylphenyl)sulfanylnaphthalen-1-yl]prop-2-enoate has a molecular weight of 348.47 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(2-methylphenyl)sulfanylnaphthalen-1-yl]prop-2-enoate is sourced from PubChem (CID 146162708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).