methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate

C18H17FO2S — CID 146167283

IUPACmethyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate
SMILESC=CCC(Sc1ccccc1F)(C(=O)OC)c1ccccc1
InChIInChI=1S/C18H17FO2S/c1-3-13-18(17(20)21-2,14-9-5-4-6-10-14)22-16-12-8-7-11-15(16)19/h3-12H,1,13H2,2H3
InChIKeyHYSCNMANJLOWTF-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.56
Rot. Bonds6

About methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate

methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate (PubChem CID 146167283) has the molecular formula C18H17FO2S and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate
PubChem CID146167283
Molecular FormulaC18H17FO2S
Molecular Weight316.40 g/mol
Exact Mass316.09
IUPAC Namemethyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate
SMILESC=CCC(Sc1ccccc1F)(C(=O)OC)c1ccccc1
InChIInChI=1S/C18H17FO2S/c1-3-13-18(17(20)21-2,14-9-5-4-6-10-14)22-16-12-8-7-11-15(16)19/h3-12H,1,13H2,2H3
InChIKeyHYSCNMANJLOWTF-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate?
The IUPAC name of methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate (CID 146167283) is methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate.
What is the SMILES notation for methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate?
The canonical SMILES for methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate is C=CCC(Sc1ccccc1F)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate?
The InChIKey is HYSCNMANJLOWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO2S/c1-3-13-18(17(20)21-2,14-9-5-4-6-10-14)22-16-12-8-7-11-15(16)19/h3-12H,1,13H2,2H3.
What are the key properties of methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate?
methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate has a molecular weight of 316.40 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate is sourced from PubChem (CID 146167283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).