methyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate

C12H15FO3S — CID 69271989

IUPACmethyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate
SMILESCOC(=O)CC(O)CCSc1ccc(F)cc1
InChIInChI=1S/C12H15FO3S/c1-16-12(15)8-10(14)6-7-17-11-4-2-9(13)3-5-11/h2-5,10,14H,6-8H2,1H3
InChIKeyBOWMQTIELVLIFL-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.23
Rot. Bonds6

About methyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate

methyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate (PubChem CID 69271989) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate
PubChem CID69271989
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Namemethyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate
SMILESCOC(=O)CC(O)CCSc1ccc(F)cc1
InChIInChI=1S/C12H15FO3S/c1-16-12(15)8-10(14)6-7-17-11-4-2-9(13)3-5-11/h2-5,10,14H,6-8H2,1H3
InChIKeyBOWMQTIELVLIFL-UHFFFAOYSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate?
The IUPAC name of methyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate (CID 69271989) is methyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate?
The canonical SMILES for methyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate is COC(=O)CC(O)CCSc1ccc(F)cc1.
What is the InChIKey of methyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate?
The InChIKey is BOWMQTIELVLIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3S/c1-16-12(15)8-10(14)6-7-17-11-4-2-9(13)3-5-11/h2-5,10,14H,6-8H2,1H3.
What are the key properties of methyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate?
methyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate has a molecular weight of 258.31 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate is sourced from PubChem (CID 69271989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).