ethyl (E)-3-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]prop-2-enoate

C19H19ClO2S — CID 58022594

IUPACethyl (E)-3-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Sc2cccc(CC)c2)cc1Cl
InChIInChI=1S/C19H19ClO2S/c1-3-14-6-5-7-16(12-14)23-17-10-8-15(18(20)13-17)9-11-19(21)22-4-2/h5-13H,3-4H2,1-2H3/b11-9+
InChIKeyWYNKLALHHHQICW-PKNBQFBNSA-N
MW346.88 g/mol
LogP5.63
Rot. Bonds6

About ethyl (E)-3-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]prop-2-enoate

ethyl (E)-3-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]prop-2-enoate (PubChem CID 58022594) has the molecular formula C19H19ClO2S and a molecular weight of 346.88 g/mol. Its IUPAC name is ethyl (E)-3-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]prop-2-enoate
PubChem CID58022594
Molecular FormulaC19H19ClO2S
Molecular Weight346.88 g/mol
Exact Mass346.08
IUPAC Nameethyl (E)-3-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Sc2cccc(CC)c2)cc1Cl
InChIInChI=1S/C19H19ClO2S/c1-3-14-6-5-7-16(12-14)23-17-10-8-15(18(20)13-17)9-11-19(21)22-4-2/h5-13H,3-4H2,1-2H3/b11-9+
InChIKeyWYNKLALHHHQICW-PKNBQFBNSA-N
XLogP5.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.88
LogP ≤ 55.63
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-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
ethyl (E)-3-(4-acetyloxy-2-chlorophenyl)prop-2-enoate
CID 67389937
ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
CID 86645813
ethyl 3-(3-chloro-2-hydroxyphenyl)prop-2-enoate
CID 169481281
ethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate
CID 11645580
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate
CID 67390768
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate
CID 91755247
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
(E)-3-(2,4-dichlorophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 6115822

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]prop-2-enoate (CID 58022594) is ethyl (E)-3-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(Sc2cccc(CC)c2)cc1Cl.
What is the InChIKey of ethyl (E)-3-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]prop-2-enoate?
The InChIKey is WYNKLALHHHQICW-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H19ClO2S/c1-3-14-6-5-7-16(12-14)23-17-10-8-15(18(20)13-17)9-11-19(21)22-4-2/h5-13H,3-4H2,1-2H3/b11-9+.
What are the key properties of ethyl (E)-3-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]prop-2-enoate?
ethyl (E)-3-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]prop-2-enoate has a molecular weight of 346.88 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]prop-2-enoate is sourced from PubChem (CID 58022594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).