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

C19H22F2O2S — CID 58328497

IUPACethyl (E)-2-(4-cyclopropylsulfanylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(SC2CC2)cc1
InChIInChI=1S/C19H22F2O2S/c1-2-23-19(22)16(9-12-10-17(20)18(21)11-12)13-3-5-14(6-4-13)24-15-7-8-15/h3-6,9,12,15,17-18H,2,7-8,10-11H2,1H3/b16-9+/t12?,17-,18+
InChIKeyZUAGSJVCNVYWMI-VZKPGDEHSA-N
MW352.45 g/mol
LogP4.97
Rot. Bonds6

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

ethyl (E)-2-(4-cyclopropylsulfanylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoate (PubChem CID 58328497) has the molecular formula C19H22F2O2S and a molecular weight of 352.45 g/mol. Its IUPAC name is ethyl (E)-2-(4-cyclopropylsulfanylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(4-cyclopropylsulfanylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoate
PubChem CID58328497
Molecular FormulaC19H22F2O2S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Nameethyl (E)-2-(4-cyclopropylsulfanylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(SC2CC2)cc1
InChIInChI=1S/C19H22F2O2S/c1-2-23-19(22)16(9-12-10-17(20)18(21)11-12)13-3-5-14(6-4-13)24-15-7-8-15/h3-6,9,12,15,17-18H,2,7-8,10-11H2,1H3/b16-9+/t12?,17-,18+
InChIKeyZUAGSJVCNVYWMI-VZKPGDEHSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.97
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)-2-(4-cyclopropylsulfanylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-(4-cyclopropylsulfanylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoate (CID 58328497) is ethyl (E)-2-(4-cyclopropylsulfanylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(4-cyclopropylsulfanylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-(4-cyclopropylsulfanylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoate is CCOC(=O)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(SC2CC2)cc1.
What is the InChIKey of ethyl (E)-2-(4-cyclopropylsulfanylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoate?
The InChIKey is ZUAGSJVCNVYWMI-VZKPGDEHSA-N. The full InChI is InChI=1S/C19H22F2O2S/c1-2-23-19(22)16(9-12-10-17(20)18(21)11-12)13-3-5-14(6-4-13)24-15-7-8-15/h3-6,9,12,15,17-18H,2,7-8,10-11H2,1H3/b16-9+/t12?,17-,18+.
What are the key properties of ethyl (E)-2-(4-cyclopropylsulfanylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoate?
ethyl (E)-2-(4-cyclopropylsulfanylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoate has a molecular weight of 352.45 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(4-cyclopropylsulfanylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoate is sourced from PubChem (CID 58328497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).