methyl 2-[1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]sulfanylacetate

C17H17FO3S — CID 54157981

IUPACmethyl 2-[1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]sulfanylacetate
SMILESCOC(=O)CSC(CO)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C17H17FO3S/c1-21-17(20)11-22-16(10-19)13-8-6-12(7-9-13)14-4-2-3-5-15(14)18/h2-9,16,19H,10-11H2,1H3
InChIKeyOMKNMSJYXMQPHT-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.43
Rot. Bonds6

About methyl 2-[1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]sulfanylacetate

methyl 2-[1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]sulfanylacetate (PubChem CID 54157981) has the molecular formula C17H17FO3S and a molecular weight of 320.38 g/mol. Its IUPAC name is methyl 2-[1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]sulfanylacetate
PubChem CID54157981
Molecular FormulaC17H17FO3S
Molecular Weight320.38 g/mol
Exact Mass320.09
IUPAC Namemethyl 2-[1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]sulfanylacetate
SMILESCOC(=O)CSC(CO)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C17H17FO3S/c1-21-17(20)11-22-16(10-19)13-8-6-12(7-9-13)14-4-2-3-5-15(14)18/h2-9,16,19H,10-11H2,1H3
InChIKeyOMKNMSJYXMQPHT-UHFFFAOYSA-N
XLogP3.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]sulfanylacetate?
The IUPAC name of methyl 2-[1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]sulfanylacetate (CID 54157981) is methyl 2-[1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]sulfanylacetate is COC(=O)CSC(CO)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of methyl 2-[1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]sulfanylacetate?
The InChIKey is OMKNMSJYXMQPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO3S/c1-21-17(20)11-22-16(10-19)13-8-6-12(7-9-13)14-4-2-3-5-15(14)18/h2-9,16,19H,10-11H2,1H3.
What are the key properties of methyl 2-[1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]sulfanylacetate?
methyl 2-[1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]sulfanylacetate has a molecular weight of 320.38 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]sulfanylacetate is sourced from PubChem (CID 54157981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).