tert-butyl 2-(4-fluorophenyl)-2-prop-2-enylsulfanylpent-4-enoate

C18H23FO2S — CID 126961926

IUPACtert-butyl 2-(4-fluorophenyl)-2-prop-2-enylsulfanylpent-4-enoate
SMILESC=CCSC(CC=C)(C(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C18H23FO2S/c1-6-12-18(22-13-7-2,16(20)21-17(3,4)5)14-8-10-15(19)11-9-14/h6-11H,1-2,12-13H2,3-5H3
InChIKeyHELXTORZFASDIT-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.86
Rot. Bonds7

About tert-butyl 2-(4-fluorophenyl)-2-prop-2-enylsulfanylpent-4-enoate

tert-butyl 2-(4-fluorophenyl)-2-prop-2-enylsulfanylpent-4-enoate (PubChem CID 126961926) has the molecular formula C18H23FO2S and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl 2-(4-fluorophenyl)-2-prop-2-enylsulfanylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluorophenyl)-2-prop-2-enylsulfanylpent-4-enoate
PubChem CID126961926
Molecular FormulaC18H23FO2S
Molecular Weight322.45 g/mol
Exact Mass322.14
IUPAC Nametert-butyl 2-(4-fluorophenyl)-2-prop-2-enylsulfanylpent-4-enoate
SMILESC=CCSC(CC=C)(C(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C18H23FO2S/c1-6-12-18(22-13-7-2,16(20)21-17(3,4)5)14-8-10-15(19)11-9-14/h6-11H,1-2,12-13H2,3-5H3
InChIKeyHELXTORZFASDIT-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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tert-Butyl 2-(4-fluorophenyl)acetate
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2-Ethylthio-2,2-diphenylacetic acid
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tert-butyl (2R)-2-phenylpropanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-fluorophenyl)-2-prop-2-enylsulfanylpent-4-enoate?
The IUPAC name of tert-butyl 2-(4-fluorophenyl)-2-prop-2-enylsulfanylpent-4-enoate (CID 126961926) is tert-butyl 2-(4-fluorophenyl)-2-prop-2-enylsulfanylpent-4-enoate.
What is the SMILES notation for tert-butyl 2-(4-fluorophenyl)-2-prop-2-enylsulfanylpent-4-enoate?
The canonical SMILES for tert-butyl 2-(4-fluorophenyl)-2-prop-2-enylsulfanylpent-4-enoate is C=CCSC(CC=C)(C(=O)OC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-(4-fluorophenyl)-2-prop-2-enylsulfanylpent-4-enoate?
The InChIKey is HELXTORZFASDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO2S/c1-6-12-18(22-13-7-2,16(20)21-17(3,4)5)14-8-10-15(19)11-9-14/h6-11H,1-2,12-13H2,3-5H3.
What are the key properties of tert-butyl 2-(4-fluorophenyl)-2-prop-2-enylsulfanylpent-4-enoate?
tert-butyl 2-(4-fluorophenyl)-2-prop-2-enylsulfanylpent-4-enoate has a molecular weight of 322.45 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-fluorophenyl)-2-prop-2-enylsulfanylpent-4-enoate is sourced from PubChem (CID 126961926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).