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

C17H20F2O2S — CID 58328507

IUPACethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(SC)cc1
InChIInChI=1S/C17H20F2O2S/c1-3-21-17(20)14(8-11-9-15(18)16(19)10-11)12-4-6-13(22-2)7-5-12/h4-8,11,15-16H,3,9-10H2,1-2H3/b14-8+/t11?,15-,16+
InChIKeyPQJTYNZYUIQRSK-RBOSQXIYSA-N
MW326.41 g/mol
LogP4.44
Rot. Bonds5

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

ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 58328507) has the molecular formula C17H20F2O2S and a molecular weight of 326.41 g/mol. Its IUPAC name is ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID58328507
Molecular FormulaC17H20F2O2S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Nameethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(SC)cc1
InChIInChI=1S/C17H20F2O2S/c1-3-21-17(20)14(8-11-9-15(18)16(19)10-11)12-4-6-13(22-2)7-5-12/h4-8,11,15-16H,3,9-10H2,1-2H3/b14-8+/t11?,15-,16+
InChIKeyPQJTYNZYUIQRSK-RBOSQXIYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 54.44
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-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-methylsulfanylphenyl)prop-2-enoate (CID 58328507) is ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-methylsulfanylphenyl)prop-2-enoate is CCOC(=O)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(SC)cc1.
What is the InChIKey of ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is PQJTYNZYUIQRSK-RBOSQXIYSA-N. The full InChI is InChI=1S/C17H20F2O2S/c1-3-21-17(20)14(8-11-9-15(18)16(19)10-11)12-4-6-13(22-2)7-5-12/h4-8,11,15-16H,3,9-10H2,1-2H3/b14-8+/t11?,15-,16+.
What are the key properties of ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-methylsulfanylphenyl)prop-2-enoate?
ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 326.41 g/mol, XLogP of 4.44, 5 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-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 58328507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).