ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate

C17H16O2S — CID 86645813

IUPACethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C17H16O2S/c1-2-19-17(18)13-10-14-8-11-16(12-9-14)20-15-6-4-3-5-7-15/h3-13H,2H2,1H3/b13-10+
InChIKeyDBWGGENZTYKVSM-JLHYYAGUSA-N
MW284.38 g/mol
LogP4.41
Rot. Bonds5

About ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate

ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate (PubChem CID 86645813) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
PubChem CID86645813
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Nameethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C17H16O2S/c1-2-19-17(18)13-10-14-8-11-16(12-9-14)20-15-6-4-3-5-7-15/h3-13H,2H2,1H3/b13-10+
InChIKeyDBWGGENZTYKVSM-JLHYYAGUSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.41
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)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
sulfanyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
CID 130440777
ethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate
CID 11645580
ethyl (2Z,4E)-5-phenyl-3-phenylsulfanylpenta-2,4-dienoate
CID 132501403
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate
CID 18923354
ethyl (E)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]prop-2-enoate
CID 11245566

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate (CID 86645813) is ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate?
The InChIKey is DBWGGENZTYKVSM-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H16O2S/c1-2-19-17(18)13-10-14-8-11-16(12-9-14)20-15-6-4-3-5-7-15/h3-13H,2H2,1H3/b13-10+.
What are the key properties of ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate?
ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate has a molecular weight of 284.38 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 86645813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).