4-[(4-fluorophenyl)methylsulfanyl]-3-hydroxybutanoic acid

C11H13FO3S — CID 22388912

IUPAC4-[(4-fluorophenyl)methylsulfanyl]-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CSCc1ccc(F)cc1
InChIInChI=1S/C11H13FO3S/c12-9-3-1-8(2-4-9)6-16-7-10(13)5-11(14)15/h1-4,10,13H,5-7H2,(H,14,15)
InChIKeyKIKDXOYXLUVHFK-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.89
Rot. Bonds6

About 4-[(4-fluorophenyl)methylsulfanyl]-3-hydroxybutanoic acid

4-[(4-fluorophenyl)methylsulfanyl]-3-hydroxybutanoic acid (PubChem CID 22388912) has the molecular formula C11H13FO3S and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylsulfanyl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylsulfanyl]-3-hydroxybutanoic acid
PubChem CID22388912
Molecular FormulaC11H13FO3S
Molecular Weight244.29 g/mol
Exact Mass244.06
IUPAC Name4-[(4-fluorophenyl)methylsulfanyl]-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CSCc1ccc(F)cc1
InChIInChI=1S/C11H13FO3S/c12-9-3-1-8(2-4-9)6-16-7-10(13)5-11(14)15/h1-4,10,13H,5-7H2,(H,14,15)
InChIKeyKIKDXOYXLUVHFK-UHFFFAOYSA-N
XLogP1.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylsulfanyl]-3-hydroxybutanoic acid?
The IUPAC name of 4-[(4-fluorophenyl)methylsulfanyl]-3-hydroxybutanoic acid (CID 22388912) is 4-[(4-fluorophenyl)methylsulfanyl]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)methylsulfanyl]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[(4-fluorophenyl)methylsulfanyl]-3-hydroxybutanoic acid is O=C(O)CC(O)CSCc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methylsulfanyl]-3-hydroxybutanoic acid?
The InChIKey is KIKDXOYXLUVHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3S/c12-9-3-1-8(2-4-9)6-16-7-10(13)5-11(14)15/h1-4,10,13H,5-7H2,(H,14,15).
What are the key properties of 4-[(4-fluorophenyl)methylsulfanyl]-3-hydroxybutanoic acid?
4-[(4-fluorophenyl)methylsulfanyl]-3-hydroxybutanoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylsulfanyl]-3-hydroxybutanoic acid is sourced from PubChem (CID 22388912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).