ethyl (E)-3-(4-tert-butylsulfanyl-2-fluorophenyl)prop-2-enoate

C15H19FO2S — CID 89460334

IUPACethyl (E)-3-(4-tert-butylsulfanyl-2-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(SC(C)(C)C)cc1F
InChIInChI=1S/C15H19FO2S/c1-5-18-14(17)9-7-11-6-8-12(10-13(11)16)19-15(2,3)4/h6-10H,5H2,1-4H3/b9-7+
InChIKeyCISIYQUUCLGXKH-VQHVLOKHSA-N
MW282.38 g/mol
LogP4.29
Rot. Bonds4

About ethyl (E)-3-(4-tert-butylsulfanyl-2-fluorophenyl)prop-2-enoate

ethyl (E)-3-(4-tert-butylsulfanyl-2-fluorophenyl)prop-2-enoate (PubChem CID 89460334) has the molecular formula C15H19FO2S and a molecular weight of 282.38 g/mol. Its IUPAC name is ethyl (E)-3-(4-tert-butylsulfanyl-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-tert-butylsulfanyl-2-fluorophenyl)prop-2-enoate
PubChem CID89460334
Molecular FormulaC15H19FO2S
Molecular Weight282.38 g/mol
Exact Mass282.11
IUPAC Nameethyl (E)-3-(4-tert-butylsulfanyl-2-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(SC(C)(C)C)cc1F
InChIInChI=1S/C15H19FO2S/c1-5-18-14(17)9-7-11-6-8-12(10-13(11)16)19-15(2,3)4/h6-10H,5H2,1-4H3/b9-7+
InChIKeyCISIYQUUCLGXKH-VQHVLOKHSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.29
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-(4-tert-butylsulfanyl-2-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-tert-butylsulfanyl-2-fluorophenyl)prop-2-enoate (CID 89460334) is ethyl (E)-3-(4-tert-butylsulfanyl-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-tert-butylsulfanyl-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-tert-butylsulfanyl-2-fluorophenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccc(SC(C)(C)C)cc1F.
What is the InChIKey of ethyl (E)-3-(4-tert-butylsulfanyl-2-fluorophenyl)prop-2-enoate?
The InChIKey is CISIYQUUCLGXKH-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H19FO2S/c1-5-18-14(17)9-7-11-6-8-12(10-13(11)16)19-15(2,3)4/h6-10H,5H2,1-4H3/b9-7+.
What are the key properties of ethyl (E)-3-(4-tert-butylsulfanyl-2-fluorophenyl)prop-2-enoate?
ethyl (E)-3-(4-tert-butylsulfanyl-2-fluorophenyl)prop-2-enoate has a molecular weight of 282.38 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-tert-butylsulfanyl-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 89460334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).