ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfanylphenyl)prop-2-enoate

C18H22F2O2S — CID 58328529

IUPACethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfanylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(SCC)cc1
InChIInChI=1S/C18H22F2O2S/c1-3-22-18(21)15(9-12-10-16(19)17(20)11-12)13-5-7-14(8-6-13)23-4-2/h5-9,12,16-17H,3-4,10-11H2,1-2H3/b15-9+/t12?,16-,17+
InChIKeyXIYCNYAQJNLDSW-ILLDFLLHSA-N
MW340.44 g/mol
LogP4.83
Rot. Bonds6

About ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfanylphenyl)prop-2-enoate

ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfanylphenyl)prop-2-enoate (PubChem CID 58328529) has the molecular formula C18H22F2O2S and a molecular weight of 340.44 g/mol. Its IUPAC name is ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfanylphenyl)prop-2-enoate
PubChem CID58328529
Molecular FormulaC18H22F2O2S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Nameethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfanylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(SCC)cc1
InChIInChI=1S/C18H22F2O2S/c1-3-22-18(21)15(9-12-10-16(19)17(20)11-12)13-5-7-14(8-6-13)23-4-2/h5-9,12,16-17H,3-4,10-11H2,1-2H3/b15-9+/t12?,16-,17+
InChIKeyXIYCNYAQJNLDSW-ILLDFLLHSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.83
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)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfanylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfanylphenyl)prop-2-enoate (CID 58328529) is ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfanylphenyl)prop-2-enoate is CCOC(=O)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(SCC)cc1.
What is the InChIKey of ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfanylphenyl)prop-2-enoate?
The InChIKey is XIYCNYAQJNLDSW-ILLDFLLHSA-N. The full InChI is InChI=1S/C18H22F2O2S/c1-3-22-18(21)15(9-12-10-16(19)17(20)11-12)13-5-7-14(8-6-13)23-4-2/h5-9,12,16-17H,3-4,10-11H2,1-2H3/b15-9+/t12?,16-,17+.
What are the key properties of ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfanylphenyl)prop-2-enoate?
ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfanylphenyl)prop-2-enoate has a molecular weight of 340.44 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 58328529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).