5-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoate

C12H14FO3S- — CID 22388908

IUPAC5-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoate
SMILESO=C([O-])CC(O)CCSCc1ccc(F)cc1
InChIInChI=1S/C12H15FO3S/c13-10-3-1-9(2-4-10)8-17-6-5-11(14)7-12(15)16/h1-4,11,14H,5-8H2,(H,15,16)/p-1
InChIKeyNDEAVZOESRFIAX-UHFFFAOYSA-M
MW257.31 g/mol
LogP0.95
Rot. Bonds7

About 5-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoate

5-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoate (PubChem CID 22388908) has the molecular formula C12H14FO3S- and a molecular weight of 257.31 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoate.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoate
PubChem CID22388908
Molecular FormulaC12H14FO3S-
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name5-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoate
SMILESO=C([O-])CC(O)CCSCc1ccc(F)cc1
InChIInChI=1S/C12H15FO3S/c13-10-3-1-9(2-4-10)8-17-6-5-11(14)7-12(15)16/h1-4,11,14H,5-8H2,(H,15,16)/p-1
InChIKeyNDEAVZOESRFIAX-UHFFFAOYSA-M
XLogP0.95
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoate?
The IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoate (CID 22388908) is 5-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoate.
What is the SMILES notation for 5-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoate?
The canonical SMILES for 5-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoate is O=C([O-])CC(O)CCSCc1ccc(F)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoate?
The InChIKey is NDEAVZOESRFIAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15FO3S/c13-10-3-1-9(2-4-10)8-17-6-5-11(14)7-12(15)16/h1-4,11,14H,5-8H2,(H,15,16)/p-1.
What are the key properties of 5-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoate?
5-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoate has a molecular weight of 257.31 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoate is sourced from PubChem (CID 22388908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).